From: toshinagata1964 Date: Wed, 12 Oct 2011 10:38:37 +0000 (+0000) Subject: Some solvent box are included in Scripts/mbsf folder. MolbyResourcePath is now called... X-Git-Tag: v1.0.2~497 X-Git-Url: http://git.osdn.net/view?a=commitdiff_plain;h=18acb3541cb9e8ba7a9054260b50fcf7dfedf3e0;p=molby%2FMolby.git Some solvent box are included in Scripts/mbsf folder. MolbyResourcePath is now called Molby::ResourcePath (old name is still usable for backward compatibility). Molby::ScriptPath, Molby::MbsfPath are also implemented. git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@136 a2be9bc6-48de-4e38-9406-05402d4bc13c --- diff --git a/MolLib/Ruby_bind/ruby_bind.c b/MolLib/Ruby_bind/ruby_bind.c index 637f6ce..e0b330b 100644 --- a/MolLib/Ruby_bind/ruby_bind.c +++ b/MolLib/Ruby_bind/ruby_bind.c @@ -8558,11 +8558,21 @@ Molby_startup(const char *script, const char *dir) p = strrchr(respath, PATH_SEPARATOR); if (p != NULL) *p = 0; - rb_define_global_const("MolbyResourcePath", rb_str_new2(respath)); - + val = rb_str_new2(respath); + rb_define_global_const("MolbyResourcePath", val); + free(respath); + /* Define Molby classes */ Init_Molby(); RubyDialogInitClass(); + + rb_define_const(rb_mMolby, "ResourcePath", val); + val = rb_str_new2(dir); + rb_define_const(rb_mMolby, "ScriptPath", val); + asprintf(&p, "%s%c%s", dir, PATH_SEPARATOR, "mbsf"); + val = rb_str_new2(p); + rb_define_const(rb_mMolby, "MbsfPath", val); + free(p); #if !__CMDMAC__ diff --git a/Scripts/mbsf/chcl3box.mbsf b/Scripts/mbsf/chcl3box.mbsf new file mode 100644 index 0000000..2665aea --- /dev/null +++ b/Scripts/mbsf/chcl3box.mbsf @@ -0,0 +1,31717 @@ +!:atoms +! idx seg_name res_seq res_name name type charge weight element atomic_number occupancy temp_factor int_charge +0 MAIN 1 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +1 MAIN 1 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +2 MAIN 1 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +3 MAIN 1 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +4 MAIN 1 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +5 MAIN 2 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +6 MAIN 2 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +7 MAIN 2 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +8 MAIN 2 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +9 MAIN 2 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +10 MAIN 3 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +11 MAIN 3 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +12 MAIN 3 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +13 MAIN 3 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +14 MAIN 3 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +15 MAIN 4 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +16 MAIN 4 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +17 MAIN 4 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +18 MAIN 4 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +19 MAIN 4 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +20 MAIN 5 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +21 MAIN 5 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +22 MAIN 5 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +23 MAIN 5 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +24 MAIN 5 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +25 MAIN 6 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +26 MAIN 6 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +27 MAIN 6 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +28 MAIN 6 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +29 MAIN 6 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +30 MAIN 7 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +31 MAIN 7 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +32 MAIN 7 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +33 MAIN 7 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +34 MAIN 7 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +35 MAIN 8 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +36 MAIN 8 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +37 MAIN 8 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +38 MAIN 8 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +39 MAIN 8 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +40 MAIN 9 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +41 MAIN 9 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +42 MAIN 9 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +43 MAIN 9 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +44 MAIN 9 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +45 MAIN 10 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +46 MAIN 10 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +47 MAIN 10 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +48 MAIN 10 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +49 MAIN 10 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +50 MAIN 11 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +51 MAIN 11 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +52 MAIN 11 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +53 MAIN 11 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +54 MAIN 11 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +55 MAIN 12 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +56 MAIN 12 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +57 MAIN 12 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +58 MAIN 12 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +59 MAIN 12 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +60 MAIN 13 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +61 MAIN 13 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +62 MAIN 13 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +63 MAIN 13 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +64 MAIN 13 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +65 MAIN 14 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +66 MAIN 14 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +67 MAIN 14 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +68 MAIN 14 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +69 MAIN 14 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +70 MAIN 15 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +71 MAIN 15 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +72 MAIN 15 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +73 MAIN 15 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +74 MAIN 15 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +75 MAIN 16 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +76 MAIN 16 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +77 MAIN 16 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +78 MAIN 16 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +79 MAIN 16 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +80 MAIN 17 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +81 MAIN 17 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +82 MAIN 17 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +83 MAIN 17 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +84 MAIN 17 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +85 MAIN 18 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +86 MAIN 18 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +87 MAIN 18 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +88 MAIN 18 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +89 MAIN 18 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +90 MAIN 19 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +91 MAIN 19 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +92 MAIN 19 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +93 MAIN 19 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +94 MAIN 19 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +95 MAIN 20 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +96 MAIN 20 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +97 MAIN 20 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +98 MAIN 20 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +99 MAIN 20 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +100 MAIN 21 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +101 MAIN 21 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +102 MAIN 21 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +103 MAIN 21 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +104 MAIN 21 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +105 MAIN 22 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +106 MAIN 22 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +107 MAIN 22 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +108 MAIN 22 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +109 MAIN 22 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +110 MAIN 23 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +111 MAIN 23 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +112 MAIN 23 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +113 MAIN 23 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +114 MAIN 23 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +115 MAIN 24 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +116 MAIN 24 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +117 MAIN 24 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +118 MAIN 24 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +119 MAIN 24 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +120 MAIN 25 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +121 MAIN 25 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +122 MAIN 25 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +123 MAIN 25 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +124 MAIN 25 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +125 MAIN 26 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +126 MAIN 26 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +127 MAIN 26 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +128 MAIN 26 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +129 MAIN 26 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +130 MAIN 27 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +131 MAIN 27 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +132 MAIN 27 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +133 MAIN 27 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +134 MAIN 27 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +135 MAIN 28 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +136 MAIN 28 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +137 MAIN 28 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +138 MAIN 28 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +139 MAIN 28 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +140 MAIN 29 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +141 MAIN 29 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +142 MAIN 29 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +143 MAIN 29 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +144 MAIN 29 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +145 MAIN 30 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +146 MAIN 30 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +147 MAIN 30 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +148 MAIN 30 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +149 MAIN 30 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +150 MAIN 31 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +151 MAIN 31 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +152 MAIN 31 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +153 MAIN 31 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +154 MAIN 31 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +155 MAIN 32 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +156 MAIN 32 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +157 MAIN 32 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +158 MAIN 32 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +159 MAIN 32 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +160 MAIN 33 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +161 MAIN 33 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +162 MAIN 33 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +163 MAIN 33 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +164 MAIN 33 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +165 MAIN 34 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +166 MAIN 34 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +167 MAIN 34 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +168 MAIN 34 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +169 MAIN 34 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +170 MAIN 35 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +171 MAIN 35 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +172 MAIN 35 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +173 MAIN 35 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +174 MAIN 35 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +175 MAIN 36 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +176 MAIN 36 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +177 MAIN 36 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +178 MAIN 36 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +179 MAIN 36 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +180 MAIN 37 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +181 MAIN 37 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +182 MAIN 37 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +183 MAIN 37 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +184 MAIN 37 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +185 MAIN 38 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +186 MAIN 38 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +187 MAIN 38 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +188 MAIN 38 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +189 MAIN 38 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +190 MAIN 39 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +191 MAIN 39 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +192 MAIN 39 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +193 MAIN 39 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +194 MAIN 39 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +195 MAIN 40 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +196 MAIN 40 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +197 MAIN 40 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +198 MAIN 40 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +199 MAIN 40 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +200 MAIN 41 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +201 MAIN 41 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +202 MAIN 41 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +203 MAIN 41 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +204 MAIN 41 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +205 MAIN 42 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +206 MAIN 42 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +207 MAIN 42 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +208 MAIN 42 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +209 MAIN 42 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +210 MAIN 43 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +211 MAIN 43 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +212 MAIN 43 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +213 MAIN 43 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +214 MAIN 43 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +215 MAIN 44 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +216 MAIN 44 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +217 MAIN 44 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +218 MAIN 44 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +219 MAIN 44 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +220 MAIN 45 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0 +221 MAIN 45 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0 +222 MAIN 45 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +223 MAIN 45 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +224 MAIN 45 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0 +225 MAIN 46 CL3 H1 HZ 0.26590 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res_name name type charge weight element atomic_number occupancy temp_factor int_charge +0 MAIN 1 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +1 MAIN 1 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +2 MAIN 1 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +3 MAIN 1 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +4 MAIN 1 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +5 MAIN 1 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +6 MAIN 1 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +7 MAIN 1 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +8 MAIN 1 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +9 MAIN 1 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +10 MAIN 2 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +11 MAIN 2 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +12 MAIN 2 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +13 MAIN 2 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +14 MAIN 2 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +15 MAIN 2 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +16 MAIN 2 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +17 MAIN 2 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +18 MAIN 2 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +19 MAIN 2 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +20 MAIN 3 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +21 MAIN 3 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +22 MAIN 3 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +23 MAIN 3 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +24 MAIN 3 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +25 MAIN 3 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +26 MAIN 3 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +27 MAIN 3 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +28 MAIN 3 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +29 MAIN 3 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +30 MAIN 4 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +31 MAIN 4 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +32 MAIN 4 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +33 MAIN 4 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +34 MAIN 4 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +35 MAIN 4 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +36 MAIN 4 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +37 MAIN 4 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +38 MAIN 4 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +39 MAIN 4 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +40 MAIN 5 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +41 MAIN 5 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +42 MAIN 5 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +43 MAIN 5 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +44 MAIN 5 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +45 MAIN 5 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +46 MAIN 5 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 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0.000000 0 +63 MAIN 7 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +64 MAIN 7 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +65 MAIN 7 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +66 MAIN 7 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +67 MAIN 7 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +68 MAIN 7 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +69 MAIN 7 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +70 MAIN 8 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +71 MAIN 8 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +72 MAIN 8 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +73 MAIN 8 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +74 MAIN 8 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +75 MAIN 8 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +76 MAIN 8 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +77 MAIN 8 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +78 MAIN 8 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +79 MAIN 8 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +80 MAIN 9 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +81 MAIN 9 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +82 MAIN 9 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +83 MAIN 9 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +84 MAIN 9 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +85 MAIN 9 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +86 MAIN 9 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +87 MAIN 9 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +88 MAIN 9 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +89 MAIN 9 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +90 MAIN 10 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +91 MAIN 10 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +92 MAIN 10 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +93 MAIN 10 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +94 MAIN 10 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +95 MAIN 10 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +96 MAIN 10 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +97 MAIN 10 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +98 MAIN 10 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +99 MAIN 10 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +100 MAIN 11 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +101 MAIN 11 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +102 MAIN 11 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +103 MAIN 11 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +104 MAIN 11 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +105 MAIN 11 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +106 MAIN 11 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +107 MAIN 11 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +108 MAIN 11 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +109 MAIN 11 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +110 MAIN 12 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +111 MAIN 12 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +112 MAIN 12 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +113 MAIN 12 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +114 MAIN 12 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +115 MAIN 12 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +116 MAIN 12 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +117 MAIN 12 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +118 MAIN 12 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +119 MAIN 12 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +120 MAIN 13 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +121 MAIN 13 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +122 MAIN 13 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +123 MAIN 13 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +124 MAIN 13 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +125 MAIN 13 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 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12.01070 C 6 1.000000 0.000000 0 +142 MAIN 15 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +143 MAIN 15 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +144 MAIN 15 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +145 MAIN 15 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +146 MAIN 15 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +147 MAIN 15 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +148 MAIN 15 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +149 MAIN 15 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +150 MAIN 16 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +151 MAIN 16 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +152 MAIN 16 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +153 MAIN 16 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +154 MAIN 16 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +155 MAIN 16 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +156 MAIN 16 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +157 MAIN 16 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +158 MAIN 16 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +159 MAIN 16 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +160 MAIN 17 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +161 MAIN 17 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +162 MAIN 17 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +163 MAIN 17 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +164 MAIN 17 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +165 MAIN 17 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +166 MAIN 17 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +167 MAIN 17 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +168 MAIN 17 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +169 MAIN 17 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +170 MAIN 18 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +171 MAIN 18 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +172 MAIN 18 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +173 MAIN 18 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +174 MAIN 18 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +175 MAIN 18 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +176 MAIN 18 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +177 MAIN 18 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +178 MAIN 18 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +179 MAIN 18 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +180 MAIN 19 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +181 MAIN 19 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +182 MAIN 19 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +183 MAIN 19 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +184 MAIN 19 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +185 MAIN 19 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +186 MAIN 19 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +187 MAIN 19 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +188 MAIN 19 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +189 MAIN 19 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +190 MAIN 20 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +191 MAIN 20 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +192 MAIN 20 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +193 MAIN 20 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +194 MAIN 20 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +195 MAIN 20 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +196 MAIN 20 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +197 MAIN 20 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +198 MAIN 20 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +199 MAIN 20 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +200 MAIN 21 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +201 MAIN 21 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +202 MAIN 21 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +203 MAIN 21 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +204 MAIN 21 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +205 MAIN 21 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +206 MAIN 21 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +207 MAIN 21 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +208 MAIN 21 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +209 MAIN 21 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +210 MAIN 22 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +211 MAIN 22 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +212 MAIN 22 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +213 MAIN 22 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +214 MAIN 22 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +215 MAIN 22 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +216 MAIN 22 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +217 MAIN 22 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +218 MAIN 22 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +219 MAIN 22 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +220 MAIN 23 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +221 MAIN 23 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +222 MAIN 23 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +223 MAIN 23 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +224 MAIN 23 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +225 MAIN 23 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +226 MAIN 23 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +227 MAIN 23 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +228 MAIN 23 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +229 MAIN 23 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +230 MAIN 24 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +231 MAIN 24 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +232 MAIN 24 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +233 MAIN 24 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +234 MAIN 24 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +235 MAIN 24 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +236 MAIN 24 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +237 MAIN 24 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +238 MAIN 24 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +239 MAIN 24 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +240 MAIN 25 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +241 MAIN 25 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +242 MAIN 25 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +243 MAIN 25 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +244 MAIN 25 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +245 MAIN 25 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +246 MAIN 25 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +247 MAIN 25 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +248 MAIN 25 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +249 MAIN 25 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +250 MAIN 26 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +251 MAIN 26 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +252 MAIN 26 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +253 MAIN 26 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +254 MAIN 26 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +255 MAIN 26 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +256 MAIN 26 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +257 MAIN 26 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +258 MAIN 26 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +259 MAIN 26 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +260 MAIN 27 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +261 MAIN 27 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +262 MAIN 27 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +263 MAIN 27 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +264 MAIN 27 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +265 MAIN 27 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +266 MAIN 27 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +267 MAIN 27 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +268 MAIN 27 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +269 MAIN 27 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +270 MAIN 28 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +271 MAIN 28 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +272 MAIN 28 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +273 MAIN 28 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +274 MAIN 28 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +275 MAIN 28 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +276 MAIN 28 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +277 MAIN 28 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +278 MAIN 28 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +279 MAIN 28 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +280 MAIN 29 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +281 MAIN 29 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +282 MAIN 29 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +283 MAIN 29 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +284 MAIN 29 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +285 MAIN 29 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +286 MAIN 29 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +287 MAIN 29 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +288 MAIN 29 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +289 MAIN 29 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +290 MAIN 30 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +291 MAIN 30 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +292 MAIN 30 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +293 MAIN 30 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +294 MAIN 30 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +295 MAIN 30 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +296 MAIN 30 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +297 MAIN 30 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +298 MAIN 30 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +299 MAIN 30 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +300 MAIN 31 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +301 MAIN 31 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +302 MAIN 31 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +303 MAIN 31 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +304 MAIN 31 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +305 MAIN 31 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +306 MAIN 31 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +307 MAIN 31 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +308 MAIN 31 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +309 MAIN 31 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +310 MAIN 32 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +311 MAIN 32 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +312 MAIN 32 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +313 MAIN 32 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +314 MAIN 32 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +315 MAIN 32 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +316 MAIN 32 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +317 MAIN 32 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +318 MAIN 32 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +319 MAIN 32 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +320 MAIN 33 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +321 MAIN 33 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +322 MAIN 33 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +323 MAIN 33 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +324 MAIN 33 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +325 MAIN 33 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +326 MAIN 33 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +327 MAIN 33 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +328 MAIN 33 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +329 MAIN 33 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +330 MAIN 34 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +331 MAIN 34 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +332 MAIN 34 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +333 MAIN 34 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +334 MAIN 34 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +335 MAIN 34 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +336 MAIN 34 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +337 MAIN 34 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +338 MAIN 34 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +339 MAIN 34 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +340 MAIN 35 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +341 MAIN 35 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +342 MAIN 35 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +343 MAIN 35 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +344 MAIN 35 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +345 MAIN 35 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +346 MAIN 35 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +347 MAIN 35 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +348 MAIN 35 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +349 MAIN 35 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +350 MAIN 36 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +351 MAIN 36 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +352 MAIN 36 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +353 MAIN 36 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +354 MAIN 36 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +355 MAIN 36 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +356 MAIN 36 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +357 MAIN 36 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +358 MAIN 36 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +359 MAIN 36 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +360 MAIN 37 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +361 MAIN 37 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +362 MAIN 37 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +363 MAIN 37 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +364 MAIN 37 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +365 MAIN 37 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +366 MAIN 37 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +367 MAIN 37 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +368 MAIN 37 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +369 MAIN 37 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +370 MAIN 38 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +371 MAIN 38 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +372 MAIN 38 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +373 MAIN 38 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +374 MAIN 38 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +375 MAIN 38 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +376 MAIN 38 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +377 MAIN 38 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +378 MAIN 38 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +379 MAIN 38 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +380 MAIN 39 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +381 MAIN 39 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +382 MAIN 39 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +383 MAIN 39 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +384 MAIN 39 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +385 MAIN 39 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +386 MAIN 39 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +387 MAIN 39 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +388 MAIN 39 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +389 MAIN 39 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +390 MAIN 40 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +391 MAIN 40 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +392 MAIN 40 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +393 MAIN 40 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +394 MAIN 40 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +395 MAIN 40 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +396 MAIN 40 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +397 MAIN 40 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +398 MAIN 40 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +399 MAIN 40 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +400 MAIN 41 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +401 MAIN 41 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +402 MAIN 41 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +403 MAIN 41 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +404 MAIN 41 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +405 MAIN 41 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +406 MAIN 41 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +407 MAIN 41 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +408 MAIN 41 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +409 MAIN 41 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +410 MAIN 42 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +411 MAIN 42 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +412 MAIN 42 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +413 MAIN 42 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +414 MAIN 42 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +415 MAIN 42 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +416 MAIN 42 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +417 MAIN 42 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +418 MAIN 42 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +419 MAIN 42 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +420 MAIN 43 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +421 MAIN 43 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +422 MAIN 43 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +423 MAIN 43 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +424 MAIN 43 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +425 MAIN 43 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +426 MAIN 43 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +427 MAIN 43 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +428 MAIN 43 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +429 MAIN 43 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +430 MAIN 44 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +431 MAIN 44 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +432 MAIN 44 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +433 MAIN 44 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +434 MAIN 44 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +435 MAIN 44 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +436 MAIN 44 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +437 MAIN 44 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +438 MAIN 44 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +439 MAIN 44 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +440 MAIN 45 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +441 MAIN 45 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +442 MAIN 45 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +443 MAIN 45 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +444 MAIN 45 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +445 MAIN 45 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +446 MAIN 45 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +447 MAIN 45 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +448 MAIN 45 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +449 MAIN 45 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +450 MAIN 46 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +451 MAIN 46 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +452 MAIN 46 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +453 MAIN 46 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +454 MAIN 46 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +455 MAIN 46 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +456 MAIN 46 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +457 MAIN 46 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +458 MAIN 46 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +459 MAIN 46 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +460 MAIN 47 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +461 MAIN 47 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +462 MAIN 47 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +463 MAIN 47 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +464 MAIN 47 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +465 MAIN 47 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +466 MAIN 47 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +467 MAIN 47 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +468 MAIN 47 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +469 MAIN 47 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +470 MAIN 48 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +471 MAIN 48 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +472 MAIN 48 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +473 MAIN 48 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +474 MAIN 48 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +475 MAIN 48 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +476 MAIN 48 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +477 MAIN 48 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +478 MAIN 48 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +479 MAIN 48 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +480 MAIN 49 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +481 MAIN 49 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +482 MAIN 49 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +483 MAIN 49 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +484 MAIN 49 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +485 MAIN 49 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +486 MAIN 49 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +487 MAIN 49 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +488 MAIN 49 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +489 MAIN 49 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +490 MAIN 50 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +491 MAIN 50 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +492 MAIN 50 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +493 MAIN 50 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +494 MAIN 50 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +495 MAIN 50 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +496 MAIN 50 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +497 MAIN 50 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +498 MAIN 50 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +499 MAIN 50 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +500 MAIN 51 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +501 MAIN 51 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +502 MAIN 51 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +503 MAIN 51 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +504 MAIN 51 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +505 MAIN 51 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +506 MAIN 51 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +507 MAIN 51 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +508 MAIN 51 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +509 MAIN 51 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +510 MAIN 52 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +511 MAIN 52 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +512 MAIN 52 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +513 MAIN 52 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +514 MAIN 52 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +515 MAIN 52 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +516 MAIN 52 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +517 MAIN 52 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +518 MAIN 52 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +519 MAIN 52 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +520 MAIN 53 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +521 MAIN 53 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +522 MAIN 53 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +523 MAIN 53 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +524 MAIN 53 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +525 MAIN 53 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +526 MAIN 53 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +527 MAIN 53 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +528 MAIN 53 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +529 MAIN 53 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +530 MAIN 54 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +531 MAIN 54 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +532 MAIN 54 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +533 MAIN 54 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +534 MAIN 54 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +535 MAIN 54 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +536 MAIN 54 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +537 MAIN 54 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +538 MAIN 54 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +539 MAIN 54 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +540 MAIN 55 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +541 MAIN 55 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +542 MAIN 55 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +543 MAIN 55 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +544 MAIN 55 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +545 MAIN 55 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +546 MAIN 55 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +547 MAIN 55 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +548 MAIN 55 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +549 MAIN 55 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +550 MAIN 56 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +551 MAIN 56 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +552 MAIN 56 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +553 MAIN 56 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +554 MAIN 56 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +555 MAIN 56 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +556 MAIN 56 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +557 MAIN 56 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +558 MAIN 56 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +559 MAIN 56 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +560 MAIN 57 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +561 MAIN 57 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +562 MAIN 57 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +563 MAIN 57 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +564 MAIN 57 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +565 MAIN 57 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +566 MAIN 57 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +567 MAIN 57 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +568 MAIN 57 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +569 MAIN 57 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +570 MAIN 58 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +571 MAIN 58 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +572 MAIN 58 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +573 MAIN 58 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +574 MAIN 58 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +575 MAIN 58 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +576 MAIN 58 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +577 MAIN 58 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +578 MAIN 58 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +579 MAIN 58 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +580 MAIN 59 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +581 MAIN 59 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +582 MAIN 59 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +583 MAIN 59 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +584 MAIN 59 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +585 MAIN 59 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +586 MAIN 59 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +587 MAIN 59 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +588 MAIN 59 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +589 MAIN 59 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +590 MAIN 60 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +591 MAIN 60 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +592 MAIN 60 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +593 MAIN 60 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +594 MAIN 60 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +595 MAIN 60 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +596 MAIN 60 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +597 MAIN 60 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +598 MAIN 60 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +599 MAIN 60 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +600 MAIN 61 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +601 MAIN 61 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +602 MAIN 61 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +603 MAIN 61 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +604 MAIN 61 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +605 MAIN 61 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +606 MAIN 61 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +607 MAIN 61 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +608 MAIN 61 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +609 MAIN 61 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +610 MAIN 62 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +611 MAIN 62 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +612 MAIN 62 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +613 MAIN 62 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +614 MAIN 62 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +615 MAIN 62 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +616 MAIN 62 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +617 MAIN 62 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +618 MAIN 62 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +619 MAIN 62 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +620 MAIN 63 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +621 MAIN 63 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +622 MAIN 63 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +623 MAIN 63 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +624 MAIN 63 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +625 MAIN 63 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +626 MAIN 63 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +627 MAIN 63 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +628 MAIN 63 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +629 MAIN 63 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +630 MAIN 64 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +631 MAIN 64 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +632 MAIN 64 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +633 MAIN 64 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +634 MAIN 64 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +635 MAIN 64 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +636 MAIN 64 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +637 MAIN 64 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +638 MAIN 64 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +639 MAIN 64 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +640 MAIN 65 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +641 MAIN 65 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +642 MAIN 65 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +643 MAIN 65 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +644 MAIN 65 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +645 MAIN 65 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +646 MAIN 65 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +647 MAIN 65 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +648 MAIN 65 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +649 MAIN 65 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +650 MAIN 66 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +651 MAIN 66 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +652 MAIN 66 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +653 MAIN 66 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +654 MAIN 66 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +655 MAIN 66 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +656 MAIN 66 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +657 MAIN 66 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +658 MAIN 66 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +659 MAIN 66 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +660 MAIN 67 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +661 MAIN 67 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +662 MAIN 67 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +663 MAIN 67 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +664 MAIN 67 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +665 MAIN 67 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +666 MAIN 67 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +667 MAIN 67 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +668 MAIN 67 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +669 MAIN 67 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +670 MAIN 68 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +671 MAIN 68 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +672 MAIN 68 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +673 MAIN 68 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +674 MAIN 68 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +675 MAIN 68 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +676 MAIN 68 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +677 MAIN 68 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +678 MAIN 68 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +679 MAIN 68 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +680 MAIN 69 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +681 MAIN 69 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +682 MAIN 69 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +683 MAIN 69 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +684 MAIN 69 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +685 MAIN 69 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +686 MAIN 69 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +687 MAIN 69 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +688 MAIN 69 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +689 MAIN 69 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +690 MAIN 70 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +691 MAIN 70 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +692 MAIN 70 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +693 MAIN 70 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +694 MAIN 70 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +695 MAIN 70 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +696 MAIN 70 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +697 MAIN 70 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +698 MAIN 70 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +699 MAIN 70 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +700 MAIN 71 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +701 MAIN 71 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +702 MAIN 71 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +703 MAIN 71 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +704 MAIN 71 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +705 MAIN 71 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +706 MAIN 71 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +707 MAIN 71 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +708 MAIN 71 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +709 MAIN 71 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +710 MAIN 72 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +711 MAIN 72 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +712 MAIN 72 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +713 MAIN 72 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +714 MAIN 72 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +715 MAIN 72 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +716 MAIN 72 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +717 MAIN 72 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +718 MAIN 72 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +719 MAIN 72 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +720 MAIN 73 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +721 MAIN 73 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +722 MAIN 73 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +723 MAIN 73 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +724 MAIN 73 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +725 MAIN 73 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +726 MAIN 73 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +727 MAIN 73 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +728 MAIN 73 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +729 MAIN 73 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +730 MAIN 74 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +731 MAIN 74 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +732 MAIN 74 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +733 MAIN 74 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +734 MAIN 74 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +735 MAIN 74 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +736 MAIN 74 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +737 MAIN 74 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +738 MAIN 74 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +739 MAIN 74 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +740 MAIN 75 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +741 MAIN 75 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +742 MAIN 75 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +743 MAIN 75 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +744 MAIN 75 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +745 MAIN 75 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +746 MAIN 75 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +747 MAIN 75 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +748 MAIN 75 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +749 MAIN 75 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +750 MAIN 76 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +751 MAIN 76 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +752 MAIN 76 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +753 MAIN 76 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +754 MAIN 76 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +755 MAIN 76 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +756 MAIN 76 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +757 MAIN 76 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +758 MAIN 76 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +759 MAIN 76 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +760 MAIN 77 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +761 MAIN 77 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +762 MAIN 77 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +763 MAIN 77 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +764 MAIN 77 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +765 MAIN 77 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +766 MAIN 77 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +767 MAIN 77 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +768 MAIN 77 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +769 MAIN 77 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +770 MAIN 78 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +771 MAIN 78 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +772 MAIN 78 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +773 MAIN 78 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +774 MAIN 78 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +775 MAIN 78 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +776 MAIN 78 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +777 MAIN 78 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +778 MAIN 78 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +779 MAIN 78 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +780 MAIN 79 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +781 MAIN 79 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +782 MAIN 79 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +783 MAIN 79 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +784 MAIN 79 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +785 MAIN 79 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +786 MAIN 79 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +787 MAIN 79 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +788 MAIN 79 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +789 MAIN 79 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +790 MAIN 80 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +791 MAIN 80 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +792 MAIN 80 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +793 MAIN 80 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +794 MAIN 80 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +795 MAIN 80 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +796 MAIN 80 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +797 MAIN 80 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +798 MAIN 80 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +799 MAIN 80 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +800 MAIN 81 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +801 MAIN 81 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +802 MAIN 81 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +803 MAIN 81 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +804 MAIN 81 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +805 MAIN 81 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +806 MAIN 81 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +807 MAIN 81 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +808 MAIN 81 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +809 MAIN 81 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +810 MAIN 82 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +811 MAIN 82 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +812 MAIN 82 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +813 MAIN 82 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +814 MAIN 82 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +815 MAIN 82 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +816 MAIN 82 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +817 MAIN 82 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +818 MAIN 82 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +819 MAIN 82 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +820 MAIN 83 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +821 MAIN 83 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +822 MAIN 83 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +823 MAIN 83 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +824 MAIN 83 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +825 MAIN 83 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +826 MAIN 83 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +827 MAIN 83 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +828 MAIN 83 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +829 MAIN 83 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +830 MAIN 84 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +831 MAIN 84 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +832 MAIN 84 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +833 MAIN 84 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +834 MAIN 84 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +835 MAIN 84 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +836 MAIN 84 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +837 MAIN 84 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +838 MAIN 84 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +839 MAIN 84 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +840 MAIN 85 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +841 MAIN 85 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +842 MAIN 85 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +843 MAIN 85 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +844 MAIN 85 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +845 MAIN 85 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +846 MAIN 85 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +847 MAIN 85 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +848 MAIN 85 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +849 MAIN 85 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +850 MAIN 86 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +851 MAIN 86 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +852 MAIN 86 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +853 MAIN 86 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +854 MAIN 86 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +855 MAIN 86 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +856 MAIN 86 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +857 MAIN 86 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +858 MAIN 86 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +859 MAIN 86 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +860 MAIN 87 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +861 MAIN 87 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +862 MAIN 87 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +863 MAIN 87 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +864 MAIN 87 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +865 MAIN 87 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +866 MAIN 87 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +867 MAIN 87 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +868 MAIN 87 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +869 MAIN 87 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +870 MAIN 88 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +871 MAIN 88 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +872 MAIN 88 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +873 MAIN 88 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +874 MAIN 88 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +875 MAIN 88 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +876 MAIN 88 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +877 MAIN 88 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +878 MAIN 88 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +879 MAIN 88 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +880 MAIN 89 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +881 MAIN 89 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +882 MAIN 89 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +883 MAIN 89 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +884 MAIN 89 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +885 MAIN 89 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +886 MAIN 89 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +887 MAIN 89 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +888 MAIN 89 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +889 MAIN 89 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +890 MAIN 90 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +891 MAIN 90 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +892 MAIN 90 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +893 MAIN 90 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +894 MAIN 90 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +895 MAIN 90 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +896 MAIN 90 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +897 MAIN 90 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +898 MAIN 90 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +899 MAIN 90 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +900 MAIN 91 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +901 MAIN 91 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +902 MAIN 91 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +903 MAIN 91 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +904 MAIN 91 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +905 MAIN 91 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +906 MAIN 91 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +907 MAIN 91 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +908 MAIN 91 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +909 MAIN 91 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +910 MAIN 92 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +911 MAIN 92 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +912 MAIN 92 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +913 MAIN 92 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +914 MAIN 92 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +915 MAIN 92 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +916 MAIN 92 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +917 MAIN 92 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +918 MAIN 92 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +919 MAIN 92 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +920 MAIN 93 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +921 MAIN 93 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +922 MAIN 93 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +923 MAIN 93 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +924 MAIN 93 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +925 MAIN 93 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +926 MAIN 93 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +927 MAIN 93 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +928 MAIN 93 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +929 MAIN 93 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +930 MAIN 94 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +931 MAIN 94 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +932 MAIN 94 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +933 MAIN 94 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +934 MAIN 94 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +935 MAIN 94 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +936 MAIN 94 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +937 MAIN 94 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +938 MAIN 94 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +939 MAIN 94 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +940 MAIN 95 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +941 MAIN 95 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +942 MAIN 95 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +943 MAIN 95 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +944 MAIN 95 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +945 MAIN 95 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +946 MAIN 95 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +947 MAIN 95 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +948 MAIN 95 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +949 MAIN 95 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +950 MAIN 96 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +951 MAIN 96 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +952 MAIN 96 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +953 MAIN 96 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +954 MAIN 96 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +955 MAIN 96 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +956 MAIN 96 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +957 MAIN 96 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +958 MAIN 96 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +959 MAIN 96 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +960 MAIN 97 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +961 MAIN 97 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +962 MAIN 97 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +963 MAIN 97 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +964 MAIN 97 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +965 MAIN 97 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +966 MAIN 97 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +967 MAIN 97 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +968 MAIN 97 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +969 MAIN 97 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +970 MAIN 98 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +971 MAIN 98 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +972 MAIN 98 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +973 MAIN 98 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +974 MAIN 98 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +975 MAIN 98 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +976 MAIN 98 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +977 MAIN 98 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +978 MAIN 98 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +979 MAIN 98 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +980 MAIN 99 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +981 MAIN 99 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +982 MAIN 99 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +983 MAIN 99 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +984 MAIN 99 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +985 MAIN 99 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +986 MAIN 99 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +987 MAIN 99 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +988 MAIN 99 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +989 MAIN 99 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +990 MAIN 100 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +991 MAIN 100 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +992 MAIN 100 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +993 MAIN 100 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +994 MAIN 100 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +995 MAIN 100 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +996 MAIN 100 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +997 MAIN 100 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +998 MAIN 100 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +999 MAIN 100 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +1000 MAIN 101 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +1001 MAIN 101 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +1002 MAIN 101 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0 +1003 MAIN 101 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0 +1004 MAIN 101 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +1005 MAIN 101 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +1006 MAIN 101 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +1007 MAIN 101 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +1008 MAIN 101 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +1009 MAIN 101 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0 +1010 MAIN 102 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0 +1011 MAIN 102 DMS CT1 CT -0.26245 12.01070 C 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+1084 0.00000000 0.00000000 0.00000000 +1085 0.00000000 0.00000000 0.00000000 +1086 0.00000000 0.00000000 0.00000000 +1087 0.00000000 0.00000000 0.00000000 +1088 0.00000000 0.00000000 0.00000000 +1089 0.00000000 0.00000000 0.00000000 + +!:trackball +! scale; trx try trz; theta_deg x y z +-0.606009 +-0.001528 -0.004973 0.008579 +19.348532 1.000000 0.000000 0.000000 + +!:view +show_unit_cell 1 +show_periodic_box 1 +show_expanded_atoms 1 +show_ellipsoids 0 +show_hydrogens 1 +show_dummy_atoms 1 +show_rotation_center 0 +show_graphite_flag 0 +show_graphite 5 +show_periodic_image_flag 0 +show_periodic_image 0 0 0 0 0 0 + diff --git a/Scripts/mbsf/meohbox.mbsf b/Scripts/mbsf/meohbox.mbsf new file mode 100644 index 0000000..a5545dd --- /dev/null +++ b/Scripts/mbsf/meohbox.mbsf @@ -0,0 +1,3737 @@ +!:atoms +! idx seg_name res_seq res_name name type charge weight element atomic_number occupancy temp_factor int_charge +0 MAIN 1 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +1 MAIN 1 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +2 MAIN 1 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +3 MAIN 1 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +4 MAIN 1 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +5 MAIN 1 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +6 MAIN 2 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +7 MAIN 2 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +8 MAIN 2 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +9 MAIN 2 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +10 MAIN 2 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +11 MAIN 2 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +12 MAIN 3 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +13 MAIN 3 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +14 MAIN 3 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +15 MAIN 3 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +16 MAIN 3 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +17 MAIN 3 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +18 MAIN 4 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +19 MAIN 4 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +20 MAIN 4 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +21 MAIN 4 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +22 MAIN 4 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +23 MAIN 4 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +24 MAIN 5 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +25 MAIN 5 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +26 MAIN 5 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +27 MAIN 5 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +28 MAIN 5 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +29 MAIN 5 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +30 MAIN 6 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +31 MAIN 6 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +32 MAIN 6 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +33 MAIN 6 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +34 MAIN 6 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +35 MAIN 6 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +36 MAIN 7 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +37 MAIN 7 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +38 MAIN 7 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +39 MAIN 7 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +40 MAIN 7 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +41 MAIN 7 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +42 MAIN 8 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +43 MAIN 8 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +44 MAIN 8 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +45 MAIN 8 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +46 MAIN 8 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +47 MAIN 8 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +48 MAIN 9 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +49 MAIN 9 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +50 MAIN 9 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +51 MAIN 9 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +52 MAIN 9 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +53 MAIN 9 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +54 MAIN 10 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +55 MAIN 10 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +56 MAIN 10 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +57 MAIN 10 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +58 MAIN 10 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +59 MAIN 10 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +60 MAIN 11 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +61 MAIN 11 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +62 MAIN 11 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +63 MAIN 11 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +64 MAIN 11 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +65 MAIN 11 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +66 MAIN 12 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +67 MAIN 12 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +68 MAIN 12 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +69 MAIN 12 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +70 MAIN 12 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +71 MAIN 12 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +72 MAIN 13 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +73 MAIN 13 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +74 MAIN 13 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +75 MAIN 13 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +76 MAIN 13 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +77 MAIN 13 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +78 MAIN 14 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +79 MAIN 14 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +80 MAIN 14 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +81 MAIN 14 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +82 MAIN 14 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +83 MAIN 14 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +84 MAIN 15 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +85 MAIN 15 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +86 MAIN 15 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +87 MAIN 15 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +88 MAIN 15 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +89 MAIN 15 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +90 MAIN 16 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +91 MAIN 16 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +92 MAIN 16 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +93 MAIN 16 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +94 MAIN 16 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +95 MAIN 16 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +96 MAIN 17 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +97 MAIN 17 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +98 MAIN 17 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +99 MAIN 17 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +100 MAIN 17 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +101 MAIN 17 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +102 MAIN 18 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +103 MAIN 18 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +104 MAIN 18 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +105 MAIN 18 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +106 MAIN 18 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +107 MAIN 18 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +108 MAIN 19 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +109 MAIN 19 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +110 MAIN 19 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +111 MAIN 19 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +112 MAIN 19 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +113 MAIN 19 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +114 MAIN 20 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +115 MAIN 20 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +116 MAIN 20 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +117 MAIN 20 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +118 MAIN 20 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +119 MAIN 20 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +120 MAIN 21 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +121 MAIN 21 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +122 MAIN 21 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +123 MAIN 21 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +124 MAIN 21 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +125 MAIN 21 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +126 MAIN 22 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +127 MAIN 22 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +128 MAIN 22 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +129 MAIN 22 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +130 MAIN 22 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +131 MAIN 22 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +132 MAIN 23 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +133 MAIN 23 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +134 MAIN 23 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +135 MAIN 23 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +136 MAIN 23 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +137 MAIN 23 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +138 MAIN 24 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +139 MAIN 24 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +140 MAIN 24 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +141 MAIN 24 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +142 MAIN 24 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +143 MAIN 24 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +144 MAIN 25 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +145 MAIN 25 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +146 MAIN 25 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +147 MAIN 25 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +148 MAIN 25 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +149 MAIN 25 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +150 MAIN 26 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +151 MAIN 26 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +152 MAIN 26 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +153 MAIN 26 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +154 MAIN 26 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +155 MAIN 26 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +156 MAIN 27 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +157 MAIN 27 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +158 MAIN 27 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +159 MAIN 27 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +160 MAIN 27 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +161 MAIN 27 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +162 MAIN 28 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +163 MAIN 28 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +164 MAIN 28 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +165 MAIN 28 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +166 MAIN 28 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +167 MAIN 28 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +168 MAIN 29 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +169 MAIN 29 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +170 MAIN 29 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +171 MAIN 29 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +172 MAIN 29 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +173 MAIN 29 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +174 MAIN 30 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +175 MAIN 30 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +176 MAIN 30 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +177 MAIN 30 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +178 MAIN 30 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +179 MAIN 30 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +180 MAIN 31 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +181 MAIN 31 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +182 MAIN 31 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +183 MAIN 31 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +184 MAIN 31 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +185 MAIN 31 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +186 MAIN 32 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +187 MAIN 32 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +188 MAIN 32 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +189 MAIN 32 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +190 MAIN 32 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +191 MAIN 32 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +192 MAIN 33 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +193 MAIN 33 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +194 MAIN 33 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +195 MAIN 33 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +196 MAIN 33 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +197 MAIN 33 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +198 MAIN 34 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +199 MAIN 34 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +200 MAIN 34 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +201 MAIN 34 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +202 MAIN 34 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +203 MAIN 34 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +204 MAIN 35 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +205 MAIN 35 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +206 MAIN 35 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +207 MAIN 35 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +208 MAIN 35 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +209 MAIN 35 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +210 MAIN 36 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +211 MAIN 36 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +212 MAIN 36 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +213 MAIN 36 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +214 MAIN 36 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +215 MAIN 36 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +216 MAIN 37 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +217 MAIN 37 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +218 MAIN 37 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +219 MAIN 37 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +220 MAIN 37 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +221 MAIN 37 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +222 MAIN 38 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +223 MAIN 38 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +224 MAIN 38 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +225 MAIN 38 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +226 MAIN 38 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +227 MAIN 38 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +228 MAIN 39 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +229 MAIN 39 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +230 MAIN 39 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +231 MAIN 39 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +232 MAIN 39 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +233 MAIN 39 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +234 MAIN 40 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +235 MAIN 40 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +236 MAIN 40 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +237 MAIN 40 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +238 MAIN 40 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +239 MAIN 40 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +240 MAIN 41 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +241 MAIN 41 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +242 MAIN 41 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +243 MAIN 41 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +244 MAIN 41 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +245 MAIN 41 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +246 MAIN 42 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +247 MAIN 42 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +248 MAIN 42 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +249 MAIN 42 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +250 MAIN 42 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +251 MAIN 42 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +252 MAIN 43 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +253 MAIN 43 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +254 MAIN 43 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +255 MAIN 43 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +256 MAIN 43 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +257 MAIN 43 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +258 MAIN 44 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +259 MAIN 44 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +260 MAIN 44 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +261 MAIN 44 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +262 MAIN 44 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +263 MAIN 44 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +264 MAIN 45 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +265 MAIN 45 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +266 MAIN 45 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +267 MAIN 45 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +268 MAIN 45 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +269 MAIN 45 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +270 MAIN 46 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +271 MAIN 46 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +272 MAIN 46 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +273 MAIN 46 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +274 MAIN 46 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +275 MAIN 46 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +276 MAIN 47 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +277 MAIN 47 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +278 MAIN 47 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +279 MAIN 47 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +280 MAIN 47 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +281 MAIN 47 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +282 MAIN 48 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +283 MAIN 48 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +284 MAIN 48 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +285 MAIN 48 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +286 MAIN 48 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +287 MAIN 48 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +288 MAIN 49 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +289 MAIN 49 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +290 MAIN 49 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +291 MAIN 49 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +292 MAIN 49 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +293 MAIN 49 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +294 MAIN 50 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +295 MAIN 50 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +296 MAIN 50 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +297 MAIN 50 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +298 MAIN 50 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +299 MAIN 50 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +300 MAIN 51 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +301 MAIN 51 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +302 MAIN 51 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +303 MAIN 51 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +304 MAIN 51 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +305 MAIN 51 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +306 MAIN 52 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +307 MAIN 52 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +308 MAIN 52 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +309 MAIN 52 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +310 MAIN 52 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +311 MAIN 52 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +312 MAIN 53 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +313 MAIN 53 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +314 MAIN 53 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +315 MAIN 53 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +316 MAIN 53 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +317 MAIN 53 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +318 MAIN 54 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +319 MAIN 54 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +320 MAIN 54 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +321 MAIN 54 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +322 MAIN 54 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +323 MAIN 54 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +324 MAIN 55 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +325 MAIN 55 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +326 MAIN 55 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +327 MAIN 55 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +328 MAIN 55 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +329 MAIN 55 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +330 MAIN 56 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +331 MAIN 56 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +332 MAIN 56 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +333 MAIN 56 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +334 MAIN 56 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +335 MAIN 56 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +336 MAIN 57 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +337 MAIN 57 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +338 MAIN 57 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +339 MAIN 57 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +340 MAIN 57 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +341 MAIN 57 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +342 MAIN 58 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +343 MAIN 58 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +344 MAIN 58 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +345 MAIN 58 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +346 MAIN 58 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +347 MAIN 58 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +348 MAIN 59 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +349 MAIN 59 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +350 MAIN 59 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +351 MAIN 59 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +352 MAIN 59 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +353 MAIN 59 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +354 MAIN 60 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +355 MAIN 60 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +356 MAIN 60 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +357 MAIN 60 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +358 MAIN 60 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +359 MAIN 60 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +360 MAIN 61 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +361 MAIN 61 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +362 MAIN 61 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +363 MAIN 61 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +364 MAIN 61 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +365 MAIN 61 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +366 MAIN 62 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +367 MAIN 62 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +368 MAIN 62 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +369 MAIN 62 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +370 MAIN 62 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +371 MAIN 62 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +372 MAIN 63 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +373 MAIN 63 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +374 MAIN 63 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +375 MAIN 63 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +376 MAIN 63 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +377 MAIN 63 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +378 MAIN 64 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +379 MAIN 64 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +380 MAIN 64 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +381 MAIN 64 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +382 MAIN 64 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +383 MAIN 64 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +384 MAIN 65 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +385 MAIN 65 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +386 MAIN 65 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +387 MAIN 65 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +388 MAIN 65 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +389 MAIN 65 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +390 MAIN 66 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +391 MAIN 66 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +392 MAIN 66 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +393 MAIN 66 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +394 MAIN 66 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +395 MAIN 66 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +396 MAIN 67 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +397 MAIN 67 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +398 MAIN 67 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +399 MAIN 67 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +400 MAIN 67 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +401 MAIN 67 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +402 MAIN 68 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +403 MAIN 68 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +404 MAIN 68 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +405 MAIN 68 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +406 MAIN 68 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +407 MAIN 68 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +408 MAIN 69 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +409 MAIN 69 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +410 MAIN 69 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +411 MAIN 69 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +412 MAIN 69 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +413 MAIN 69 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +414 MAIN 70 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +415 MAIN 70 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +416 MAIN 70 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +417 MAIN 70 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +418 MAIN 70 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +419 MAIN 70 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +420 MAIN 71 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +421 MAIN 71 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +422 MAIN 71 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +423 MAIN 71 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +424 MAIN 71 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +425 MAIN 71 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +426 MAIN 72 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +427 MAIN 72 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +428 MAIN 72 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +429 MAIN 72 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +430 MAIN 72 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +431 MAIN 72 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +432 MAIN 73 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +433 MAIN 73 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +434 MAIN 73 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +435 MAIN 73 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +436 MAIN 73 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +437 MAIN 73 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +438 MAIN 74 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +439 MAIN 74 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +440 MAIN 74 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +441 MAIN 74 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +442 MAIN 74 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +443 MAIN 74 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +444 MAIN 75 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +445 MAIN 75 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +446 MAIN 75 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +447 MAIN 75 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +448 MAIN 75 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +449 MAIN 75 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +450 MAIN 76 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +451 MAIN 76 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +452 MAIN 76 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +453 MAIN 76 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +454 MAIN 76 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +455 MAIN 76 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +456 MAIN 77 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +457 MAIN 77 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +458 MAIN 77 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +459 MAIN 77 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +460 MAIN 77 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +461 MAIN 77 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +462 MAIN 78 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +463 MAIN 78 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +464 MAIN 78 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +465 MAIN 78 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +466 MAIN 78 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +467 MAIN 78 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +468 MAIN 79 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +469 MAIN 79 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +470 MAIN 79 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +471 MAIN 79 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +472 MAIN 79 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +473 MAIN 79 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +474 MAIN 80 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +475 MAIN 80 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +476 MAIN 80 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +477 MAIN 80 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +478 MAIN 80 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +479 MAIN 80 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +480 MAIN 81 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +481 MAIN 81 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +482 MAIN 81 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +483 MAIN 81 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +484 MAIN 81 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +485 MAIN 81 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +486 MAIN 82 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +487 MAIN 82 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +488 MAIN 82 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +489 MAIN 82 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +490 MAIN 82 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +491 MAIN 82 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +492 MAIN 83 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +493 MAIN 83 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +494 MAIN 83 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +495 MAIN 83 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +496 MAIN 83 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +497 MAIN 83 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +498 MAIN 84 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +499 MAIN 84 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +500 MAIN 84 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +501 MAIN 84 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +502 MAIN 84 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +503 MAIN 84 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +504 MAIN 85 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +505 MAIN 85 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +506 MAIN 85 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +507 MAIN 85 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +508 MAIN 85 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +509 MAIN 85 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +510 MAIN 86 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +511 MAIN 86 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +512 MAIN 86 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +513 MAIN 86 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +514 MAIN 86 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +515 MAIN 86 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +516 MAIN 87 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +517 MAIN 87 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +518 MAIN 87 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +519 MAIN 87 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +520 MAIN 87 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +521 MAIN 87 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +522 MAIN 88 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +523 MAIN 88 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +524 MAIN 88 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +525 MAIN 88 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +526 MAIN 88 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +527 MAIN 88 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +528 MAIN 89 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +529 MAIN 89 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +530 MAIN 89 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +531 MAIN 89 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +532 MAIN 89 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +533 MAIN 89 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +534 MAIN 90 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +535 MAIN 90 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +536 MAIN 90 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +537 MAIN 90 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +538 MAIN 90 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +539 MAIN 90 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +540 MAIN 91 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +541 MAIN 91 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +542 MAIN 91 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +543 MAIN 91 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +544 MAIN 91 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +545 MAIN 91 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +546 MAIN 92 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +547 MAIN 92 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +548 MAIN 92 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +549 MAIN 92 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +550 MAIN 92 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +551 MAIN 92 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +552 MAIN 93 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +553 MAIN 93 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +554 MAIN 93 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +555 MAIN 93 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +556 MAIN 93 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +557 MAIN 93 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +558 MAIN 94 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +559 MAIN 94 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +560 MAIN 94 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +561 MAIN 94 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +562 MAIN 94 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +563 MAIN 94 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +564 MAIN 95 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +565 MAIN 95 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +566 MAIN 95 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +567 MAIN 95 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +568 MAIN 95 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +569 MAIN 95 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +570 MAIN 96 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +571 MAIN 96 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +572 MAIN 96 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +573 MAIN 96 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +574 MAIN 96 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +575 MAIN 96 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +576 MAIN 97 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +577 MAIN 97 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +578 MAIN 97 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +579 MAIN 97 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +580 MAIN 97 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +581 MAIN 97 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +582 MAIN 98 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +583 MAIN 98 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +584 MAIN 98 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +585 MAIN 98 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +586 MAIN 98 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +587 MAIN 98 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +588 MAIN 99 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +589 MAIN 99 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +590 MAIN 99 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +591 MAIN 99 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +592 MAIN 99 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +593 MAIN 99 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +594 MAIN 100 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +595 MAIN 100 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +596 MAIN 100 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +597 MAIN 100 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +598 MAIN 100 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +599 MAIN 100 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +600 MAIN 101 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +601 MAIN 101 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +602 MAIN 101 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +603 MAIN 101 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +604 MAIN 101 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +605 MAIN 101 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +606 MAIN 102 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +607 MAIN 102 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +608 MAIN 102 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +609 MAIN 102 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +610 MAIN 102 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +611 MAIN 102 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +612 MAIN 103 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +613 MAIN 103 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +614 MAIN 103 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +615 MAIN 103 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +616 MAIN 103 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +617 MAIN 103 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +618 MAIN 104 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +619 MAIN 104 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +620 MAIN 104 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +621 MAIN 104 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +622 MAIN 104 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +623 MAIN 104 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +624 MAIN 105 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +625 MAIN 105 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +626 MAIN 105 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +627 MAIN 105 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +628 MAIN 105 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +629 MAIN 105 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +630 MAIN 106 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +631 MAIN 106 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +632 MAIN 106 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +633 MAIN 106 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +634 MAIN 106 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +635 MAIN 106 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +636 MAIN 107 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +637 MAIN 107 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +638 MAIN 107 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +639 MAIN 107 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +640 MAIN 107 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +641 MAIN 107 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +642 MAIN 108 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +643 MAIN 108 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +644 MAIN 108 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +645 MAIN 108 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +646 MAIN 108 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +647 MAIN 108 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +648 MAIN 109 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +649 MAIN 109 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +650 MAIN 109 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +651 MAIN 109 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +652 MAIN 109 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +653 MAIN 109 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +654 MAIN 110 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +655 MAIN 110 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +656 MAIN 110 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +657 MAIN 110 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +658 MAIN 110 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +659 MAIN 110 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +660 MAIN 111 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +661 MAIN 111 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +662 MAIN 111 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +663 MAIN 111 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +664 MAIN 111 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +665 MAIN 111 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +666 MAIN 112 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +667 MAIN 112 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +668 MAIN 112 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +669 MAIN 112 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +670 MAIN 112 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +671 MAIN 112 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +672 MAIN 113 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +673 MAIN 113 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +674 MAIN 113 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +675 MAIN 113 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +676 MAIN 113 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +677 MAIN 113 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +678 MAIN 114 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +679 MAIN 114 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +680 MAIN 114 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +681 MAIN 114 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +682 MAIN 114 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +683 MAIN 114 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +684 MAIN 115 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +685 MAIN 115 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +686 MAIN 115 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +687 MAIN 115 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +688 MAIN 115 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +689 MAIN 115 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +690 MAIN 116 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +691 MAIN 116 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +692 MAIN 116 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +693 MAIN 116 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +694 MAIN 116 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +695 MAIN 116 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +696 MAIN 117 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +697 MAIN 117 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +698 MAIN 117 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +699 MAIN 117 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +700 MAIN 117 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +701 MAIN 117 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +702 MAIN 118 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +703 MAIN 118 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +704 MAIN 118 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +705 MAIN 118 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +706 MAIN 118 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +707 MAIN 118 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +708 MAIN 119 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +709 MAIN 119 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +710 MAIN 119 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +711 MAIN 119 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +712 MAIN 119 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +713 MAIN 119 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +714 MAIN 120 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +715 MAIN 120 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +716 MAIN 120 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +717 MAIN 120 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +718 MAIN 120 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +719 MAIN 120 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +720 MAIN 121 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +721 MAIN 121 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +722 MAIN 121 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +723 MAIN 121 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +724 MAIN 121 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +725 MAIN 121 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +726 MAIN 122 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +727 MAIN 122 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +728 MAIN 122 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +729 MAIN 122 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +730 MAIN 122 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +731 MAIN 122 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +732 MAIN 123 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +733 MAIN 123 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +734 MAIN 123 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +735 MAIN 123 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +736 MAIN 123 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +737 MAIN 123 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +738 MAIN 124 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +739 MAIN 124 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +740 MAIN 124 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +741 MAIN 124 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +742 MAIN 124 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0 +743 MAIN 124 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0 +744 MAIN 125 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +745 MAIN 125 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0 +746 MAIN 125 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +747 MAIN 125 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0 +748 MAIN 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MAIN 1 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1 MAIN 1 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +2 MAIN 1 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +3 MAIN 1 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +4 MAIN 1 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +5 MAIN 1 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +6 MAIN 1 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +7 MAIN 1 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +8 MAIN 1 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +9 MAIN 1 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +10 MAIN 1 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +11 MAIN 1 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +12 MAIN 2 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +13 MAIN 2 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +14 MAIN 2 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +15 MAIN 2 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +16 MAIN 2 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +17 MAIN 2 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +18 MAIN 2 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +19 MAIN 2 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +20 MAIN 2 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +21 MAIN 2 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +22 MAIN 2 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +23 MAIN 2 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +24 MAIN 3 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +25 MAIN 3 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +26 MAIN 3 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +27 MAIN 3 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +28 MAIN 3 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +29 MAIN 3 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +30 MAIN 3 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +31 MAIN 3 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +32 MAIN 3 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +33 MAIN 3 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +34 MAIN 3 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +35 MAIN 3 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +36 MAIN 4 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +37 MAIN 4 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +38 MAIN 4 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +39 MAIN 4 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +40 MAIN 4 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +41 MAIN 4 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +42 MAIN 4 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +43 MAIN 4 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +44 MAIN 4 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +45 MAIN 4 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +46 MAIN 4 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +47 MAIN 4 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +48 MAIN 5 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +49 MAIN 5 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +50 MAIN 5 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +51 MAIN 5 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +52 MAIN 5 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +53 MAIN 5 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +54 MAIN 5 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +55 MAIN 5 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +56 MAIN 5 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +57 MAIN 5 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +58 MAIN 5 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +59 MAIN 5 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +60 MAIN 6 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +61 MAIN 6 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +62 MAIN 6 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +63 MAIN 6 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +64 MAIN 6 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +65 MAIN 6 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +66 MAIN 6 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +67 MAIN 6 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +68 MAIN 6 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +69 MAIN 6 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +70 MAIN 6 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +71 MAIN 6 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +72 MAIN 7 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +73 MAIN 7 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +74 MAIN 7 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +75 MAIN 7 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +76 MAIN 7 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +77 MAIN 7 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +78 MAIN 7 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +79 MAIN 7 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +80 MAIN 7 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +81 MAIN 7 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +82 MAIN 7 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +83 MAIN 7 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +84 MAIN 8 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +85 MAIN 8 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +86 MAIN 8 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +87 MAIN 8 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +88 MAIN 8 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +89 MAIN 8 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +90 MAIN 8 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +91 MAIN 8 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +92 MAIN 8 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +93 MAIN 8 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +94 MAIN 8 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +95 MAIN 8 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +96 MAIN 9 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +97 MAIN 9 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +98 MAIN 9 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +99 MAIN 9 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +100 MAIN 9 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +101 MAIN 9 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +102 MAIN 9 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +103 MAIN 9 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +104 MAIN 9 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +105 MAIN 9 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +106 MAIN 9 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +107 MAIN 9 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +108 MAIN 10 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +109 MAIN 10 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +110 MAIN 10 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +111 MAIN 10 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +112 MAIN 10 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +113 MAIN 10 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +114 MAIN 10 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +115 MAIN 10 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +116 MAIN 10 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +117 MAIN 10 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +118 MAIN 10 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +119 MAIN 10 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +120 MAIN 11 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +121 MAIN 11 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +122 MAIN 11 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +123 MAIN 11 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +124 MAIN 11 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +125 MAIN 11 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +126 MAIN 11 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +127 MAIN 11 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +128 MAIN 11 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +129 MAIN 11 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +130 MAIN 11 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +131 MAIN 11 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +132 MAIN 12 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +133 MAIN 12 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +134 MAIN 12 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +135 MAIN 12 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +136 MAIN 12 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +137 MAIN 12 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +138 MAIN 12 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +139 MAIN 12 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +140 MAIN 12 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +141 MAIN 12 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +142 MAIN 12 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +143 MAIN 12 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +144 MAIN 13 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +145 MAIN 13 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +146 MAIN 13 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +147 MAIN 13 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +148 MAIN 13 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +149 MAIN 13 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +150 MAIN 13 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +151 MAIN 13 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +152 MAIN 13 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +153 MAIN 13 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +154 MAIN 13 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +155 MAIN 13 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +156 MAIN 14 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +157 MAIN 14 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +158 MAIN 14 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +159 MAIN 14 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +160 MAIN 14 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +161 MAIN 14 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +162 MAIN 14 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +163 MAIN 14 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +164 MAIN 14 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +165 MAIN 14 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +166 MAIN 14 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +167 MAIN 14 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +168 MAIN 15 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +169 MAIN 15 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +170 MAIN 15 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +171 MAIN 15 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +172 MAIN 15 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +173 MAIN 15 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +174 MAIN 15 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +175 MAIN 15 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +176 MAIN 15 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +177 MAIN 15 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +178 MAIN 15 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +179 MAIN 15 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +180 MAIN 16 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +181 MAIN 16 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +182 MAIN 16 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +183 MAIN 16 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +184 MAIN 16 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +185 MAIN 16 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +186 MAIN 16 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +187 MAIN 16 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +188 MAIN 16 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +189 MAIN 16 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +190 MAIN 16 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +191 MAIN 16 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +192 MAIN 17 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +193 MAIN 17 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +194 MAIN 17 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +195 MAIN 17 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +196 MAIN 17 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +197 MAIN 17 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +198 MAIN 17 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +199 MAIN 17 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +200 MAIN 17 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +201 MAIN 17 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +202 MAIN 17 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +203 MAIN 17 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +204 MAIN 18 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +205 MAIN 18 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +206 MAIN 18 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +207 MAIN 18 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +208 MAIN 18 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +209 MAIN 18 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +210 MAIN 18 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +211 MAIN 18 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +212 MAIN 18 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +213 MAIN 18 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +214 MAIN 18 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +215 MAIN 18 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +216 MAIN 19 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +217 MAIN 19 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +218 MAIN 19 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +219 MAIN 19 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +220 MAIN 19 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +221 MAIN 19 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +222 MAIN 19 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +223 MAIN 19 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +224 MAIN 19 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +225 MAIN 19 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +226 MAIN 19 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +227 MAIN 19 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +228 MAIN 20 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +229 MAIN 20 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +230 MAIN 20 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +231 MAIN 20 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +232 MAIN 20 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +233 MAIN 20 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +234 MAIN 20 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +235 MAIN 20 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +236 MAIN 20 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +237 MAIN 20 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +238 MAIN 20 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +239 MAIN 20 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +240 MAIN 21 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +241 MAIN 21 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +242 MAIN 21 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +243 MAIN 21 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +244 MAIN 21 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +245 MAIN 21 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +246 MAIN 21 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +247 MAIN 21 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +248 MAIN 21 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +249 MAIN 21 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +250 MAIN 21 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +251 MAIN 21 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +252 MAIN 22 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +253 MAIN 22 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +254 MAIN 22 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +255 MAIN 22 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +256 MAIN 22 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +257 MAIN 22 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +258 MAIN 22 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +259 MAIN 22 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +260 MAIN 22 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +261 MAIN 22 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +262 MAIN 22 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +263 MAIN 22 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +264 MAIN 23 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +265 MAIN 23 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +266 MAIN 23 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +267 MAIN 23 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +268 MAIN 23 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +269 MAIN 23 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +270 MAIN 23 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +271 MAIN 23 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +272 MAIN 23 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +273 MAIN 23 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +274 MAIN 23 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +275 MAIN 23 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +276 MAIN 24 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +277 MAIN 24 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +278 MAIN 24 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +279 MAIN 24 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +280 MAIN 24 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +281 MAIN 24 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +282 MAIN 24 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +283 MAIN 24 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +284 MAIN 24 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +285 MAIN 24 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +286 MAIN 24 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +287 MAIN 24 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +288 MAIN 25 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +289 MAIN 25 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +290 MAIN 25 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +291 MAIN 25 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +292 MAIN 25 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +293 MAIN 25 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +294 MAIN 25 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +295 MAIN 25 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +296 MAIN 25 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +297 MAIN 25 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +298 MAIN 25 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +299 MAIN 25 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +300 MAIN 26 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +301 MAIN 26 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +302 MAIN 26 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +303 MAIN 26 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +304 MAIN 26 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +305 MAIN 26 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +306 MAIN 26 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +307 MAIN 26 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +308 MAIN 26 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +309 MAIN 26 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +310 MAIN 26 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +311 MAIN 26 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +312 MAIN 27 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +313 MAIN 27 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +314 MAIN 27 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +315 MAIN 27 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +316 MAIN 27 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +317 MAIN 27 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +318 MAIN 27 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +319 MAIN 27 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +320 MAIN 27 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +321 MAIN 27 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +322 MAIN 27 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +323 MAIN 27 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +324 MAIN 28 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +325 MAIN 28 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +326 MAIN 28 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +327 MAIN 28 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +328 MAIN 28 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +329 MAIN 28 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +330 MAIN 28 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +331 MAIN 28 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +332 MAIN 28 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +333 MAIN 28 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +334 MAIN 28 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +335 MAIN 28 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +336 MAIN 29 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +337 MAIN 29 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +338 MAIN 29 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +339 MAIN 29 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +340 MAIN 29 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +341 MAIN 29 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +342 MAIN 29 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +343 MAIN 29 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +344 MAIN 29 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +345 MAIN 29 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +346 MAIN 29 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +347 MAIN 29 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +348 MAIN 30 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +349 MAIN 30 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +350 MAIN 30 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +351 MAIN 30 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +352 MAIN 30 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +353 MAIN 30 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +354 MAIN 30 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +355 MAIN 30 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +356 MAIN 30 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +357 MAIN 30 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +358 MAIN 30 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +359 MAIN 30 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +360 MAIN 31 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +361 MAIN 31 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +362 MAIN 31 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +363 MAIN 31 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +364 MAIN 31 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +365 MAIN 31 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +366 MAIN 31 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +367 MAIN 31 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +368 MAIN 31 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +369 MAIN 31 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +370 MAIN 31 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +371 MAIN 31 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +372 MAIN 32 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +373 MAIN 32 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +374 MAIN 32 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +375 MAIN 32 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +376 MAIN 32 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +377 MAIN 32 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +378 MAIN 32 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +379 MAIN 32 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +380 MAIN 32 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +381 MAIN 32 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +382 MAIN 32 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +383 MAIN 32 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +384 MAIN 33 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +385 MAIN 33 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +386 MAIN 33 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +387 MAIN 33 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +388 MAIN 33 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +389 MAIN 33 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +390 MAIN 33 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +391 MAIN 33 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +392 MAIN 33 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +393 MAIN 33 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +394 MAIN 33 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +395 MAIN 33 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +396 MAIN 34 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +397 MAIN 34 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +398 MAIN 34 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +399 MAIN 34 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +400 MAIN 34 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +401 MAIN 34 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +402 MAIN 34 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +403 MAIN 34 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +404 MAIN 34 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +405 MAIN 34 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +406 MAIN 34 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +407 MAIN 34 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +408 MAIN 35 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +409 MAIN 35 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +410 MAIN 35 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +411 MAIN 35 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +412 MAIN 35 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +413 MAIN 35 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +414 MAIN 35 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +415 MAIN 35 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +416 MAIN 35 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +417 MAIN 35 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +418 MAIN 35 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +419 MAIN 35 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +420 MAIN 36 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +421 MAIN 36 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +422 MAIN 36 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +423 MAIN 36 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +424 MAIN 36 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +425 MAIN 36 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +426 MAIN 36 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +427 MAIN 36 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +428 MAIN 36 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +429 MAIN 36 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +430 MAIN 36 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +431 MAIN 36 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +432 MAIN 37 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +433 MAIN 37 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +434 MAIN 37 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +435 MAIN 37 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +436 MAIN 37 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +437 MAIN 37 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +438 MAIN 37 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +439 MAIN 37 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +440 MAIN 37 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +441 MAIN 37 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +442 MAIN 37 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +443 MAIN 37 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +444 MAIN 38 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +445 MAIN 38 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +446 MAIN 38 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +447 MAIN 38 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +448 MAIN 38 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +449 MAIN 38 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +450 MAIN 38 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +451 MAIN 38 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +452 MAIN 38 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +453 MAIN 38 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +454 MAIN 38 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +455 MAIN 38 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +456 MAIN 39 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +457 MAIN 39 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +458 MAIN 39 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +459 MAIN 39 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +460 MAIN 39 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +461 MAIN 39 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +462 MAIN 39 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +463 MAIN 39 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +464 MAIN 39 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +465 MAIN 39 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +466 MAIN 39 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +467 MAIN 39 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +468 MAIN 40 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +469 MAIN 40 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +470 MAIN 40 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +471 MAIN 40 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +472 MAIN 40 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +473 MAIN 40 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +474 MAIN 40 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +475 MAIN 40 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +476 MAIN 40 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +477 MAIN 40 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +478 MAIN 40 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +479 MAIN 40 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +480 MAIN 41 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +481 MAIN 41 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +482 MAIN 41 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +483 MAIN 41 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +484 MAIN 41 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +485 MAIN 41 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +486 MAIN 41 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +487 MAIN 41 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +488 MAIN 41 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +489 MAIN 41 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +490 MAIN 41 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +491 MAIN 41 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +492 MAIN 42 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +493 MAIN 42 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +494 MAIN 42 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +495 MAIN 42 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +496 MAIN 42 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +497 MAIN 42 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +498 MAIN 42 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +499 MAIN 42 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +500 MAIN 42 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +501 MAIN 42 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +502 MAIN 42 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +503 MAIN 42 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +504 MAIN 43 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +505 MAIN 43 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +506 MAIN 43 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +507 MAIN 43 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +508 MAIN 43 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +509 MAIN 43 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +510 MAIN 43 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +511 MAIN 43 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +512 MAIN 43 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +513 MAIN 43 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +514 MAIN 43 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +515 MAIN 43 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +516 MAIN 44 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +517 MAIN 44 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +518 MAIN 44 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +519 MAIN 44 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +520 MAIN 44 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +521 MAIN 44 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +522 MAIN 44 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +523 MAIN 44 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +524 MAIN 44 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +525 MAIN 44 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +526 MAIN 44 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +527 MAIN 44 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +528 MAIN 45 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +529 MAIN 45 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +530 MAIN 45 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +531 MAIN 45 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +532 MAIN 45 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +533 MAIN 45 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +534 MAIN 45 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +535 MAIN 45 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +536 MAIN 45 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +537 MAIN 45 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +538 MAIN 45 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +539 MAIN 45 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +540 MAIN 46 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +541 MAIN 46 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +542 MAIN 46 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +543 MAIN 46 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +544 MAIN 46 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +545 MAIN 46 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +546 MAIN 46 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +547 MAIN 46 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +548 MAIN 46 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +549 MAIN 46 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +550 MAIN 46 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +551 MAIN 46 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +552 MAIN 47 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +553 MAIN 47 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +554 MAIN 47 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +555 MAIN 47 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +556 MAIN 47 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +557 MAIN 47 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +558 MAIN 47 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +559 MAIN 47 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +560 MAIN 47 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +561 MAIN 47 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +562 MAIN 47 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +563 MAIN 47 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +564 MAIN 48 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +565 MAIN 48 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +566 MAIN 48 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +567 MAIN 48 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +568 MAIN 48 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +569 MAIN 48 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +570 MAIN 48 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +571 MAIN 48 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +572 MAIN 48 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +573 MAIN 48 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +574 MAIN 48 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +575 MAIN 48 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +576 MAIN 49 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +577 MAIN 49 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +578 MAIN 49 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +579 MAIN 49 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +580 MAIN 49 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +581 MAIN 49 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +582 MAIN 49 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +583 MAIN 49 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +584 MAIN 49 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +585 MAIN 49 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +586 MAIN 49 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +587 MAIN 49 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +588 MAIN 50 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +589 MAIN 50 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +590 MAIN 50 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +591 MAIN 50 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +592 MAIN 50 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +593 MAIN 50 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +594 MAIN 50 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +595 MAIN 50 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +596 MAIN 50 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +597 MAIN 50 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +598 MAIN 50 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +599 MAIN 50 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +600 MAIN 51 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +601 MAIN 51 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +602 MAIN 51 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +603 MAIN 51 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +604 MAIN 51 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +605 MAIN 51 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +606 MAIN 51 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +607 MAIN 51 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +608 MAIN 51 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +609 MAIN 51 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +610 MAIN 51 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +611 MAIN 51 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +612 MAIN 52 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +613 MAIN 52 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +614 MAIN 52 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +615 MAIN 52 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +616 MAIN 52 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +617 MAIN 52 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +618 MAIN 52 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +619 MAIN 52 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +620 MAIN 52 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +621 MAIN 52 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +622 MAIN 52 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +623 MAIN 52 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +624 MAIN 53 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +625 MAIN 53 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +626 MAIN 53 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +627 MAIN 53 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +628 MAIN 53 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +629 MAIN 53 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +630 MAIN 53 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +631 MAIN 53 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +632 MAIN 53 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +633 MAIN 53 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +634 MAIN 53 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +635 MAIN 53 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +636 MAIN 54 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +637 MAIN 54 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +638 MAIN 54 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +639 MAIN 54 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +640 MAIN 54 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +641 MAIN 54 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +642 MAIN 54 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +643 MAIN 54 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +644 MAIN 54 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +645 MAIN 54 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +646 MAIN 54 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +647 MAIN 54 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +648 MAIN 55 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +649 MAIN 55 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +650 MAIN 55 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +651 MAIN 55 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +652 MAIN 55 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +653 MAIN 55 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +654 MAIN 55 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +655 MAIN 55 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +656 MAIN 55 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +657 MAIN 55 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +658 MAIN 55 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +659 MAIN 55 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +660 MAIN 56 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +661 MAIN 56 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +662 MAIN 56 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +663 MAIN 56 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +664 MAIN 56 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +665 MAIN 56 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +666 MAIN 56 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +667 MAIN 56 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +668 MAIN 56 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +669 MAIN 56 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +670 MAIN 56 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +671 MAIN 56 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +672 MAIN 57 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +673 MAIN 57 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +674 MAIN 57 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +675 MAIN 57 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +676 MAIN 57 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +677 MAIN 57 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +678 MAIN 57 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +679 MAIN 57 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +680 MAIN 57 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +681 MAIN 57 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +682 MAIN 57 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +683 MAIN 57 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +684 MAIN 58 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +685 MAIN 58 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +686 MAIN 58 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +687 MAIN 58 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +688 MAIN 58 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +689 MAIN 58 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +690 MAIN 58 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +691 MAIN 58 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +692 MAIN 58 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +693 MAIN 58 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +694 MAIN 58 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +695 MAIN 58 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +696 MAIN 59 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +697 MAIN 59 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +698 MAIN 59 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +699 MAIN 59 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +700 MAIN 59 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +701 MAIN 59 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +702 MAIN 59 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +703 MAIN 59 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +704 MAIN 59 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +705 MAIN 59 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +706 MAIN 59 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +707 MAIN 59 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +708 MAIN 60 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +709 MAIN 60 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +710 MAIN 60 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +711 MAIN 60 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +712 MAIN 60 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +713 MAIN 60 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +714 MAIN 60 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +715 MAIN 60 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +716 MAIN 60 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +717 MAIN 60 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +718 MAIN 60 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +719 MAIN 60 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +720 MAIN 61 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +721 MAIN 61 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +722 MAIN 61 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +723 MAIN 61 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +724 MAIN 61 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +725 MAIN 61 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +726 MAIN 61 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +727 MAIN 61 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +728 MAIN 61 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +729 MAIN 61 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +730 MAIN 61 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +731 MAIN 61 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +732 MAIN 62 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +733 MAIN 62 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +734 MAIN 62 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +735 MAIN 62 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +736 MAIN 62 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +737 MAIN 62 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +738 MAIN 62 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +739 MAIN 62 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +740 MAIN 62 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +741 MAIN 62 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +742 MAIN 62 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +743 MAIN 62 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +744 MAIN 63 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +745 MAIN 63 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +746 MAIN 63 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +747 MAIN 63 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +748 MAIN 63 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +749 MAIN 63 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +750 MAIN 63 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +751 MAIN 63 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +752 MAIN 63 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +753 MAIN 63 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +754 MAIN 63 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +755 MAIN 63 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +756 MAIN 64 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +757 MAIN 64 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +758 MAIN 64 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +759 MAIN 64 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +760 MAIN 64 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +761 MAIN 64 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +762 MAIN 64 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +763 MAIN 64 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +764 MAIN 64 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +765 MAIN 64 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +766 MAIN 64 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +767 MAIN 64 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +768 MAIN 65 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +769 MAIN 65 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +770 MAIN 65 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +771 MAIN 65 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +772 MAIN 65 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +773 MAIN 65 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +774 MAIN 65 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +775 MAIN 65 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +776 MAIN 65 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +777 MAIN 65 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +778 MAIN 65 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +779 MAIN 65 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +780 MAIN 66 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +781 MAIN 66 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +782 MAIN 66 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +783 MAIN 66 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +784 MAIN 66 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +785 MAIN 66 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +786 MAIN 66 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +787 MAIN 66 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +788 MAIN 66 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +789 MAIN 66 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +790 MAIN 66 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +791 MAIN 66 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +792 MAIN 67 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +793 MAIN 67 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +794 MAIN 67 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +795 MAIN 67 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +796 MAIN 67 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +797 MAIN 67 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +798 MAIN 67 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +799 MAIN 67 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +800 MAIN 67 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +801 MAIN 67 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +802 MAIN 67 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +803 MAIN 67 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +804 MAIN 68 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +805 MAIN 68 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +806 MAIN 68 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +807 MAIN 68 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +808 MAIN 68 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +809 MAIN 68 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +810 MAIN 68 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +811 MAIN 68 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +812 MAIN 68 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +813 MAIN 68 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +814 MAIN 68 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +815 MAIN 68 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +816 MAIN 69 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +817 MAIN 69 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +818 MAIN 69 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +819 MAIN 69 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +820 MAIN 69 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +821 MAIN 69 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +822 MAIN 69 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +823 MAIN 69 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +824 MAIN 69 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +825 MAIN 69 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +826 MAIN 69 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +827 MAIN 69 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +828 MAIN 70 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +829 MAIN 70 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +830 MAIN 70 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +831 MAIN 70 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +832 MAIN 70 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +833 MAIN 70 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +834 MAIN 70 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +835 MAIN 70 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +836 MAIN 70 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +837 MAIN 70 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +838 MAIN 70 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +839 MAIN 70 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +840 MAIN 71 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +841 MAIN 71 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +842 MAIN 71 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +843 MAIN 71 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +844 MAIN 71 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +845 MAIN 71 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +846 MAIN 71 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +847 MAIN 71 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +848 MAIN 71 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +849 MAIN 71 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +850 MAIN 71 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +851 MAIN 71 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +852 MAIN 72 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +853 MAIN 72 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +854 MAIN 72 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +855 MAIN 72 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +856 MAIN 72 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +857 MAIN 72 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +858 MAIN 72 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +859 MAIN 72 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +860 MAIN 72 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +861 MAIN 72 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +862 MAIN 72 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +863 MAIN 72 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +864 MAIN 73 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +865 MAIN 73 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +866 MAIN 73 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +867 MAIN 73 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +868 MAIN 73 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +869 MAIN 73 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +870 MAIN 73 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +871 MAIN 73 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +872 MAIN 73 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +873 MAIN 73 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +874 MAIN 73 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +875 MAIN 73 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +876 MAIN 74 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +877 MAIN 74 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +878 MAIN 74 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +879 MAIN 74 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +880 MAIN 74 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +881 MAIN 74 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +882 MAIN 74 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +883 MAIN 74 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +884 MAIN 74 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +885 MAIN 74 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +886 MAIN 74 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +887 MAIN 74 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +888 MAIN 75 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +889 MAIN 75 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +890 MAIN 75 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +891 MAIN 75 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +892 MAIN 75 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +893 MAIN 75 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +894 MAIN 75 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +895 MAIN 75 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +896 MAIN 75 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +897 MAIN 75 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +898 MAIN 75 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +899 MAIN 75 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +900 MAIN 76 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +901 MAIN 76 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +902 MAIN 76 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +903 MAIN 76 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +904 MAIN 76 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +905 MAIN 76 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +906 MAIN 76 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +907 MAIN 76 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +908 MAIN 76 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +909 MAIN 76 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +910 MAIN 76 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +911 MAIN 76 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +912 MAIN 77 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +913 MAIN 77 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +914 MAIN 77 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +915 MAIN 77 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +916 MAIN 77 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +917 MAIN 77 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +918 MAIN 77 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +919 MAIN 77 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +920 MAIN 77 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +921 MAIN 77 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +922 MAIN 77 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +923 MAIN 77 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +924 MAIN 78 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +925 MAIN 78 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +926 MAIN 78 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +927 MAIN 78 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +928 MAIN 78 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +929 MAIN 78 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +930 MAIN 78 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +931 MAIN 78 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +932 MAIN 78 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +933 MAIN 78 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +934 MAIN 78 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +935 MAIN 78 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +936 MAIN 79 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +937 MAIN 79 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +938 MAIN 79 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +939 MAIN 79 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +940 MAIN 79 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +941 MAIN 79 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +942 MAIN 79 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +943 MAIN 79 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +944 MAIN 79 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +945 MAIN 79 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +946 MAIN 79 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +947 MAIN 79 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +948 MAIN 80 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +949 MAIN 80 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +950 MAIN 80 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +951 MAIN 80 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +952 MAIN 80 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +953 MAIN 80 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +954 MAIN 80 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +955 MAIN 80 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +956 MAIN 80 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +957 MAIN 80 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +958 MAIN 80 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +959 MAIN 80 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +960 MAIN 81 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +961 MAIN 81 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +962 MAIN 81 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +963 MAIN 81 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +964 MAIN 81 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +965 MAIN 81 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +966 MAIN 81 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +967 MAIN 81 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +968 MAIN 81 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +969 MAIN 81 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +970 MAIN 81 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +971 MAIN 81 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +972 MAIN 82 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +973 MAIN 82 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +974 MAIN 82 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +975 MAIN 82 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +976 MAIN 82 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +977 MAIN 82 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +978 MAIN 82 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +979 MAIN 82 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +980 MAIN 82 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +981 MAIN 82 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +982 MAIN 82 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +983 MAIN 82 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +984 MAIN 83 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +985 MAIN 83 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +986 MAIN 83 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +987 MAIN 83 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +988 MAIN 83 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +989 MAIN 83 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +990 MAIN 83 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +991 MAIN 83 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +992 MAIN 83 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +993 MAIN 83 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +994 MAIN 83 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +995 MAIN 83 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +996 MAIN 84 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +997 MAIN 84 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +998 MAIN 84 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +999 MAIN 84 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1000 MAIN 84 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1001 MAIN 84 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1002 MAIN 84 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1003 MAIN 84 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1004 MAIN 84 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1005 MAIN 84 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1006 MAIN 84 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1007 MAIN 84 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1008 MAIN 85 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1009 MAIN 85 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1010 MAIN 85 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1011 MAIN 85 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1012 MAIN 85 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1013 MAIN 85 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1014 MAIN 85 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1015 MAIN 85 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1016 MAIN 85 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1017 MAIN 85 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1018 MAIN 85 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1019 MAIN 85 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1020 MAIN 86 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1021 MAIN 86 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1022 MAIN 86 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1023 MAIN 86 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1024 MAIN 86 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1025 MAIN 86 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1026 MAIN 86 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1027 MAIN 86 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1028 MAIN 86 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1029 MAIN 86 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1030 MAIN 86 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1031 MAIN 86 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1032 MAIN 87 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1033 MAIN 87 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1034 MAIN 87 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1035 MAIN 87 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1036 MAIN 87 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1037 MAIN 87 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1038 MAIN 87 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1039 MAIN 87 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1040 MAIN 87 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1041 MAIN 87 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1042 MAIN 87 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1043 MAIN 87 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1044 MAIN 88 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1045 MAIN 88 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1046 MAIN 88 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1047 MAIN 88 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1048 MAIN 88 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1049 MAIN 88 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1050 MAIN 88 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1051 MAIN 88 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1052 MAIN 88 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1053 MAIN 88 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1054 MAIN 88 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1055 MAIN 88 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1056 MAIN 89 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1057 MAIN 89 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1058 MAIN 89 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1059 MAIN 89 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1060 MAIN 89 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1061 MAIN 89 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1062 MAIN 89 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1063 MAIN 89 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1064 MAIN 89 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1065 MAIN 89 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1066 MAIN 89 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1067 MAIN 89 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1068 MAIN 90 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1069 MAIN 90 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1070 MAIN 90 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1071 MAIN 90 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1072 MAIN 90 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1073 MAIN 90 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1074 MAIN 90 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1075 MAIN 90 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1076 MAIN 90 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1077 MAIN 90 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1078 MAIN 90 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1079 MAIN 90 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1080 MAIN 91 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1081 MAIN 91 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1082 MAIN 91 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1083 MAIN 91 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1084 MAIN 91 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1085 MAIN 91 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1086 MAIN 91 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1087 MAIN 91 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1088 MAIN 91 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1089 MAIN 91 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1090 MAIN 91 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1091 MAIN 91 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1092 MAIN 92 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1093 MAIN 92 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1094 MAIN 92 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1095 MAIN 92 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1096 MAIN 92 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1097 MAIN 92 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1098 MAIN 92 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1099 MAIN 92 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1100 MAIN 92 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1101 MAIN 92 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1102 MAIN 92 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1103 MAIN 92 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1104 MAIN 93 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1105 MAIN 93 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1106 MAIN 93 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1107 MAIN 93 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1108 MAIN 93 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1109 MAIN 93 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1110 MAIN 93 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1111 MAIN 93 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1112 MAIN 93 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1113 MAIN 93 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1114 MAIN 93 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1115 MAIN 93 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1116 MAIN 94 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1117 MAIN 94 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1118 MAIN 94 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1119 MAIN 94 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1120 MAIN 94 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1121 MAIN 94 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1122 MAIN 94 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1123 MAIN 94 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1124 MAIN 94 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1125 MAIN 94 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1126 MAIN 94 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1127 MAIN 94 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1128 MAIN 95 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1129 MAIN 95 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1130 MAIN 95 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1131 MAIN 95 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1132 MAIN 95 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1133 MAIN 95 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1134 MAIN 95 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1135 MAIN 95 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1136 MAIN 95 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1137 MAIN 95 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1138 MAIN 95 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1139 MAIN 95 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1140 MAIN 96 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1141 MAIN 96 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1142 MAIN 96 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1143 MAIN 96 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1144 MAIN 96 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1145 MAIN 96 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1146 MAIN 96 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1147 MAIN 96 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1148 MAIN 96 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1149 MAIN 96 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1150 MAIN 96 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1151 MAIN 96 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1152 MAIN 97 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1153 MAIN 97 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1154 MAIN 97 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1155 MAIN 97 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1156 MAIN 97 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1157 MAIN 97 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1158 MAIN 97 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1159 MAIN 97 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1160 MAIN 97 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1161 MAIN 97 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1162 MAIN 97 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1163 MAIN 97 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1164 MAIN 98 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1165 MAIN 98 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1166 MAIN 98 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1167 MAIN 98 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1168 MAIN 98 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1169 MAIN 98 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1170 MAIN 98 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1171 MAIN 98 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1172 MAIN 98 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1173 MAIN 98 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1174 MAIN 98 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1175 MAIN 98 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1176 MAIN 99 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1177 MAIN 99 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1178 MAIN 99 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1179 MAIN 99 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1180 MAIN 99 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1181 MAIN 99 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1182 MAIN 99 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1183 MAIN 99 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1184 MAIN 99 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1185 MAIN 99 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1186 MAIN 99 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1187 MAIN 99 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1188 MAIN 100 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1189 MAIN 100 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1190 MAIN 100 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1191 MAIN 100 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1192 MAIN 100 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1193 MAIN 100 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1194 MAIN 100 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1195 MAIN 100 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1196 MAIN 100 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1197 MAIN 100 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1198 MAIN 100 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1199 MAIN 100 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1200 MAIN 101 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1201 MAIN 101 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1202 MAIN 101 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1203 MAIN 101 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1204 MAIN 101 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1205 MAIN 101 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1206 MAIN 101 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1207 MAIN 101 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1208 MAIN 101 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1209 MAIN 101 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1210 MAIN 101 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1211 MAIN 101 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1212 MAIN 102 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1213 MAIN 102 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1214 MAIN 102 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1215 MAIN 102 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1216 MAIN 102 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1217 MAIN 102 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1218 MAIN 102 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1219 MAIN 102 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1220 MAIN 102 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1221 MAIN 102 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1222 MAIN 102 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1223 MAIN 102 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1224 MAIN 103 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1225 MAIN 103 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1226 MAIN 103 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1227 MAIN 103 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1228 MAIN 103 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1229 MAIN 103 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1230 MAIN 103 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1231 MAIN 103 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1232 MAIN 103 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1233 MAIN 103 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1234 MAIN 103 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1235 MAIN 103 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1236 MAIN 104 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1237 MAIN 104 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1238 MAIN 104 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1239 MAIN 104 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1240 MAIN 104 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1241 MAIN 104 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1242 MAIN 104 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1243 MAIN 104 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1244 MAIN 104 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1245 MAIN 104 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1246 MAIN 104 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1247 MAIN 104 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1248 MAIN 105 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1249 MAIN 105 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1250 MAIN 105 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1251 MAIN 105 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1252 MAIN 105 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1253 MAIN 105 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1254 MAIN 105 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1255 MAIN 105 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1256 MAIN 105 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1257 MAIN 105 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1258 MAIN 105 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1259 MAIN 105 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1260 MAIN 106 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1261 MAIN 106 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1262 MAIN 106 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1263 MAIN 106 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1264 MAIN 106 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1265 MAIN 106 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1266 MAIN 106 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1267 MAIN 106 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1268 MAIN 106 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1269 MAIN 106 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1270 MAIN 106 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1271 MAIN 106 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1272 MAIN 107 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1273 MAIN 107 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1274 MAIN 107 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1275 MAIN 107 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1276 MAIN 107 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1277 MAIN 107 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1278 MAIN 107 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1279 MAIN 107 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1280 MAIN 107 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1281 MAIN 107 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1282 MAIN 107 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1283 MAIN 107 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1284 MAIN 108 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1285 MAIN 108 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1286 MAIN 108 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1287 MAIN 108 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1288 MAIN 108 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1289 MAIN 108 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1290 MAIN 108 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1291 MAIN 108 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1292 MAIN 108 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1293 MAIN 108 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1294 MAIN 108 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1295 MAIN 108 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1296 MAIN 109 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1297 MAIN 109 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1298 MAIN 109 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1299 MAIN 109 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1300 MAIN 109 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1301 MAIN 109 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1302 MAIN 109 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1303 MAIN 109 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1304 MAIN 109 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1305 MAIN 109 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1306 MAIN 109 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1307 MAIN 109 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1308 MAIN 110 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1309 MAIN 110 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1310 MAIN 110 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1311 MAIN 110 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1312 MAIN 110 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1313 MAIN 110 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1314 MAIN 110 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1315 MAIN 110 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1316 MAIN 110 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1317 MAIN 110 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1318 MAIN 110 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1319 MAIN 110 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1320 MAIN 111 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1321 MAIN 111 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1322 MAIN 111 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1323 MAIN 111 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1324 MAIN 111 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1325 MAIN 111 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1326 MAIN 111 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1327 MAIN 111 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1328 MAIN 111 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1329 MAIN 111 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1330 MAIN 111 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1331 MAIN 111 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1332 MAIN 112 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1333 MAIN 112 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1334 MAIN 112 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1335 MAIN 112 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1336 MAIN 112 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1337 MAIN 112 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1338 MAIN 112 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1339 MAIN 112 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1340 MAIN 112 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1341 MAIN 112 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1342 MAIN 112 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1343 MAIN 112 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1344 MAIN 113 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1345 MAIN 113 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0 +1346 MAIN 113 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1347 MAIN 113 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0 +1348 MAIN 113 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0 +1349 MAIN 113 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0 +1350 MAIN 113 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0 +1351 MAIN 113 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0 +1352 MAIN 113 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0 +1353 MAIN 113 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1354 MAIN 113 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0 +1355 MAIN 113 NMA H6 H1 0.11270 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periodic_box is used instead +26.350000 26.350000 26.350000 90.000000 90.000000 90.000000 + +!:md_parameters +log_file nmabox.log +coord_file (null) +vel_file (null) +force_file (null) +debug_file (null) +debug_output_level 0 +step 0 +coord_output_freq 10 +energy_output_freq 10 +coord_frame 0 +timestep 1 +cutoff 9 +electro_cutoff 9 +pairlist_distance 10 +temperature 300 +andersen_freq 50 +andersen_coupling 0.1 +random_seed 0 +dielectric 4.8 +gradient_convergence 1e-06 +coordinate_convergence 1e-08 +use_xplor_shift 1 +scale14_vdw 0.5 +scale14_elect 0.83 +relocate_center 1 +surface_probe_radius 0 +surface_tension -0.005 +surface_potential_freq 5 +use_graphite 0 + +!:parameters +! type1 type2 k r0 +bond CT HC 340.000016 1.090000 ![parm99] changed from 331 bsd on NMA nmodes; AA, SUGARS +bond C CT 317.000016 1.522000 ![parm99] JCC,7,(1986),230; AA +bond C O 570.000009 1.229000 ![parm99] JCC,7,(1986),230; AA,CYT,GUA,THY,URA +bond C N 490.000005 1.335000 ![parm99] JCC,7,(1986),230; AA +bond H 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-0.83400 15.99940 O 8 1.000000 0.000000 0 +4 MAIN 2 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +5 MAIN 2 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +6 MAIN 3 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +7 MAIN 3 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +8 MAIN 3 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +9 MAIN 4 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +10 MAIN 4 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +11 MAIN 4 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +12 MAIN 5 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +13 MAIN 5 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +14 MAIN 5 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +15 MAIN 6 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +16 MAIN 6 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +17 MAIN 6 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +18 MAIN 7 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +19 MAIN 7 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +20 MAIN 7 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +21 MAIN 8 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +22 MAIN 8 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +23 MAIN 8 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +24 MAIN 9 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +25 MAIN 9 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +26 MAIN 9 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +27 MAIN 10 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +28 MAIN 10 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +29 MAIN 10 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +30 MAIN 11 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +31 MAIN 11 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +32 MAIN 11 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +33 MAIN 12 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +34 MAIN 12 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +35 MAIN 12 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +36 MAIN 13 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +37 MAIN 13 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +38 MAIN 13 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +39 MAIN 14 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +40 MAIN 14 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +41 MAIN 14 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +42 MAIN 15 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +43 MAIN 15 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +44 MAIN 15 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +45 MAIN 16 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +46 MAIN 16 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +47 MAIN 16 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +48 MAIN 17 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +49 MAIN 17 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +50 MAIN 17 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +51 MAIN 18 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +52 MAIN 18 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +53 MAIN 18 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +54 MAIN 19 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +55 MAIN 19 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +56 MAIN 19 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +57 MAIN 20 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +58 MAIN 20 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +59 MAIN 20 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +60 MAIN 21 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +61 MAIN 21 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +62 MAIN 21 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +63 MAIN 22 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +64 MAIN 22 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +65 MAIN 22 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +66 MAIN 23 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +67 MAIN 23 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +68 MAIN 23 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +69 MAIN 24 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +70 MAIN 24 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +71 MAIN 24 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +72 MAIN 25 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +73 MAIN 25 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +74 MAIN 25 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +75 MAIN 26 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +76 MAIN 26 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +77 MAIN 26 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +78 MAIN 27 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +79 MAIN 27 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +80 MAIN 27 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +81 MAIN 28 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +82 MAIN 28 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +83 MAIN 28 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +84 MAIN 29 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +85 MAIN 29 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +86 MAIN 29 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +87 MAIN 30 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +88 MAIN 30 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +89 MAIN 30 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +90 MAIN 31 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +91 MAIN 31 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +92 MAIN 31 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +93 MAIN 32 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +94 MAIN 32 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +95 MAIN 32 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +96 MAIN 33 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +97 MAIN 33 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +98 MAIN 33 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +99 MAIN 34 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +100 MAIN 34 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +101 MAIN 34 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +102 MAIN 35 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +103 MAIN 35 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +104 MAIN 35 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +105 MAIN 36 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +106 MAIN 36 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +107 MAIN 36 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +108 MAIN 37 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +109 MAIN 37 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +110 MAIN 37 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +111 MAIN 38 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +112 MAIN 38 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +113 MAIN 38 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +114 MAIN 39 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +115 MAIN 39 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +116 MAIN 39 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +117 MAIN 40 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +118 MAIN 40 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +119 MAIN 40 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +120 MAIN 41 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +121 MAIN 41 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +122 MAIN 41 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +123 MAIN 42 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +124 MAIN 42 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +125 MAIN 42 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +126 MAIN 43 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +127 MAIN 43 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +128 MAIN 43 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +129 MAIN 44 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +130 MAIN 44 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +131 MAIN 44 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +132 MAIN 45 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +133 MAIN 45 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +134 MAIN 45 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +135 MAIN 46 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +136 MAIN 46 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +137 MAIN 46 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +138 MAIN 47 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +139 MAIN 47 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +140 MAIN 47 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +141 MAIN 48 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +142 MAIN 48 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +143 MAIN 48 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +144 MAIN 49 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +145 MAIN 49 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +146 MAIN 49 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +147 MAIN 50 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +148 MAIN 50 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +149 MAIN 50 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +150 MAIN 51 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +151 MAIN 51 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +152 MAIN 51 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +153 MAIN 52 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +154 MAIN 52 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +155 MAIN 52 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +156 MAIN 53 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +157 MAIN 53 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +158 MAIN 53 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +159 MAIN 54 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +160 MAIN 54 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +161 MAIN 54 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +162 MAIN 55 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +163 MAIN 55 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +164 MAIN 55 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +165 MAIN 56 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +166 MAIN 56 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +167 MAIN 56 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +168 MAIN 57 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +169 MAIN 57 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +170 MAIN 57 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +171 MAIN 58 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +172 MAIN 58 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +173 MAIN 58 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +174 MAIN 59 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +175 MAIN 59 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +176 MAIN 59 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +177 MAIN 60 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +178 MAIN 60 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +179 MAIN 60 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +180 MAIN 61 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +181 MAIN 61 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +182 MAIN 61 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +183 MAIN 62 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +184 MAIN 62 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +185 MAIN 62 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +186 MAIN 63 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +187 MAIN 63 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +188 MAIN 63 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +189 MAIN 64 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +190 MAIN 64 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +191 MAIN 64 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +192 MAIN 65 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +193 MAIN 65 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +194 MAIN 65 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +195 MAIN 66 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +196 MAIN 66 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +197 MAIN 66 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +198 MAIN 67 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +199 MAIN 67 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +200 MAIN 67 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +201 MAIN 68 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +202 MAIN 68 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +203 MAIN 68 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +204 MAIN 69 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +205 MAIN 69 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +206 MAIN 69 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +207 MAIN 70 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +208 MAIN 70 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +209 MAIN 70 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +210 MAIN 71 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +211 MAIN 71 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +212 MAIN 71 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +213 MAIN 72 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +214 MAIN 72 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +215 MAIN 72 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +216 MAIN 73 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +217 MAIN 73 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +218 MAIN 73 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +219 MAIN 74 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +220 MAIN 74 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +221 MAIN 74 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +222 MAIN 75 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +223 MAIN 75 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +224 MAIN 75 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +225 MAIN 76 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +226 MAIN 76 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +227 MAIN 76 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +228 MAIN 77 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +229 MAIN 77 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +230 MAIN 77 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +231 MAIN 78 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +232 MAIN 78 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +233 MAIN 78 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +234 MAIN 79 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +235 MAIN 79 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +236 MAIN 79 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +237 MAIN 80 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +238 MAIN 80 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +239 MAIN 80 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0 +240 MAIN 81 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0 +241 MAIN 81 WAT H1 HW 0.41700 1.00790 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Source: "build\Molby\amber11\dat\antechamber\*"; DestDir: {app}\amber11\dat\antechamber Source: "build\Molby\amber11\dat\leap\parm\*"; DestDir: {app}\amber11\dat\leap\parm Source: "build\Molby\Scripts\*"; DestDir: {app}\Scripts +Source: "build\Molby\Scripts\mbsf\*"; DestDir: {app}\Scripts\mbsf Source: "build\Molby\Scripts\lib\*"; DestDir: {app}\Scripts\lib [Icons]