Ticket #1962: deux résultats.mol2

File deux résultats.mol2, 12.1 KB (added by i.ihnatenko@…, 7 years ago)

Added by email2trac

Line 
1@<TRIPOS>MOLECULE
2Kenpaullon-(methylamino)ethylacetamid.mol|Kenpaullon-(methylamino)ethylacetamid|mol2|1|dock4
3 50 53 1
4SMALL
5USER_CHARGES
6
7
8@<TRIPOS>ATOM
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13 5 C5 -12.3807 5.7149 48.6607 C.3 1 <1> 0.0820
14 6 H1 -12.6152 4.7123 48.3337 H 1 <1> 0.0800
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59@<TRIPOS>BOND
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113@<TRIPOS>SUBSTRUCTURE
114 1 **** 49
115@<TRIPOS>SET
116DONOR_HYDROGENS STATIC ATOMS <user> **** ""
1174 21 24 25 37
118ATOM$RED STATIC ATOMS COLORGROUP SYSTEM
1194 21 24 25 37
120@<TRIPOS>COMMENT
121> <Gold.Version>
1225.2.2
123
124@<TRIPOS>MOLECULE
125Kenpaullon-(methylamino)ethylacetamid.mol|Kenpaullon-(methylamino)ethylacetamid|mol2|1|dock1
126 50 53 1
127SMALL
128USER_CHARGES
129
130@<TRIPOS>ATOM
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178 48 N26 -12.3685 5.4532 50.1498 N.am 1 <1> -0.4771
179 49 C27 -11.7080 6.5841 50.5483 C.2 1 <1> 0.5690
180 50 O28 -11.8964 6.9701 51.6882 O.2 1 <1> -0.5700
181@<TRIPOS>BOND
182 1 1 2 ar
183 2 1 3 1
184 3 1 14 ar
185 4 2 8 ar
186 5 2 48 1
187 6 3 4 2
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225 44 39 45 ar
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234 53 49 50 2
235@<TRIPOS>SUBSTRUCTURE
236 1 **** 49
237@<TRIPOS>SET
238DONOR_HYDROGENS STATIC ATOMS <user> **** ""
2394 21 24 25 37
240ATOM$RED STATIC ATOMS COLORGROUP SYSTEM
2414 21 24 25 37
242@<TRIPOS>COMMENT
243> <Gold.Version>
2445.2.2