Mercurial > repos > bgruening > eden_toolbox

comparison test-data/3_molecules.sdf @ 0:99091a5d5c84 draft

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author bgruening
date Wed, 04 Sep 2013 05:10:04 -0400
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-1:000000000000 0:99091a5d5c84
1
2 Chemfp
3
4 21 21 0 0 0 0 0 0 0 0999 V2000
5 1.2333 0.5540 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
6 -0.6952 -2.7148 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
7 0.7958 -2.1843 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
8 1.7813 0.8105 -1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
9 -0.0857 0.6088 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
10 -0.7927 -0.5515 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
11 -0.7288 1.8464 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
12 -2.1426 -0.4741 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
13 -2.0787 1.9238 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
14 -2.7855 0.7636 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
15 -0.1409 -1.8536 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
16 2.1094 0.6715 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
17 3.5305 0.5996 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
18 -0.1851 2.7545 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
19 -2.7247 -1.3605 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
20 -2.5797 2.8872 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
21 -3.8374 0.8238 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
22 3.7290 1.4184 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
23 4.2045 0.6969 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
24 3.7105 -0.3659 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
25 -0.2555 -3.5916 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
26 1 5 1 0 0 0 0
27 1 12 1 0 0 0 0
28 2 11 1 0 0 0 0
29 2 21 1 0 0 0 0
30 3 11 2 0 0 0 0
31 4 12 2 0 0 0 0
32 5 6 1 0 0 0 0
33 5 7 2 0 0 0 0
34 6 8 2 0 0 0 0
35 6 11 1 0 0 0 0
36 7 9 1 0 0 0 0
37 7 14 1 0 0 0 0
38 8 10 1 0 0 0 0
39 8 15 1 0 0 0 0
40 9 10 2 0 0 0 0
41 9 16 1 0 0 0 0
42 10 17 1 0 0 0 0
43 12 13 1 0 0 0 0
44 13 18 1 0 0 0 0
45 13 19 1 0 0 0 0
46 13 20 1 0 0 0 0
47 M END
48 > <PUBCHEM_COMPOUND_CID>
49 2244
50
51 > <PUBCHEM_CONFORMER_RMSD>
52 0.6
53
54 > <PUBCHEM_CONFORMER_DIVERSEORDER>
55 1
56 11
57 10
58 3
59 15
60 17
61 13
62 5
63 16
64 7
65 14
66 9
67 8
68 4
69 18
70 6
71 12
72 2
73
74 > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
75 18
76 1 -0.23
77 10 -0.15
78 11 0.63
79 12 0.66
80 13 0.06
81 14 0.15
82 15 0.15
83 16 0.15
84 17 0.15
85 2 -0.65
86 21 0.5
87 3 -0.57
88 4 -0.57
89 5 0.08
90 6 0.09
91 7 -0.15
92 8 -0.15
93 9 -0.15
94
95 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
96 3
97
98 > <PUBCHEM_CONFORMER_ID>
99 000008C400000001
100
101 > <PUBCHEM_MMFF94_ENERGY>
102 39.5952
103
104 > <PUBCHEM_FEATURE_SELFOVERLAP>
105 25.432
106
107 > <PUBCHEM_SHAPE_FINGERPRINT>
108 1 1 18265615372930943622
109 100427 49 16967750034970055351
110 12138202 97 18271247217817981012
111 12423570 1 16692715976000295083
112 12524768 44 16753525617747228747
113 12716758 59 18341332292274886536
114 13024252 1 17968377969333732145
115 14181834 199 17830728755827362645
116 14614273 12 18262232214645093005
117 15207287 21 17703787037639964108
118 15775835 57 18340488876329928641
119 16945 1 18271533103414939405
120 193761 8 17907860604865584321
121 20645476 183 17677348215414174190
122 20871998 184 18198632231250704846
123 21040471 1 18411412921197846465
124 21501502 16 18123463883164380929
125 23402539 116 18271795865171824860
126 23419403 2 13539898140662769886
127 23552423 10 18048876295495619569
128 23559900 14 18272369794190581304
129 241688 4 16179044415907240795
130 257057 1 17478316999871287486
131 2748010 2 18339085878070479087
132 305870 269 18263645056784260212
133 528862 383 18117272558388284091
134 53812653 8 18410289211719108569
135 7364860 26 17910392788380644719
136 81228 2 18050568744116491203
137
138 > <PUBCHEM_SHAPE_MULTIPOLES>
139 244.06
140 3.86
141 2.45
142 0.89
143 1.95
144 1.58
145 0.15
146 -1.85
147 0.38
148 -0.61
149 -0.02
150 0.29
151 0.01
152 -0.33
153
154 > <PUBCHEM_SHAPE_SELFOVERLAP>
155 513.037
156
157 > <PUBCHEM_SHAPE_VOLUME>
158 136
159
160 > <PUBCHEM_COORDINATE_TYPE>
161 2
162 5
163 10
164
165 $$$$
166 2244
167 OpenBabel09021316243D
168
169 21 21 0 0 0 0 0 0 0 0999 V2000
170 1.2333 0.5540 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
171 -0.6952 -2.7148 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
172 0.7958 -2.1843 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
173 1.7813 0.8105 -1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
174 -0.0857 0.6088 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
175 -0.7927 -0.5515 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
176 -0.7288 1.8464 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
177 -2.1426 -0.4741 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
178 -2.0787 1.9238 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
179 -2.7855 0.7636 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
180 -0.1409 -1.8536 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
181 2.1094 0.6715 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
182 3.5305 0.5996 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
183 -0.1851 2.7545 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
184 -2.7247 -1.3605 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
185 -2.5797 2.8872 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
186 -3.8374 0.8238 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
187 3.7290 1.4184 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
188 4.2045 0.6969 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
189 3.7105 -0.3659 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
190 -0.2555 -3.5916 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
191 1 5 1 0 0 0 0
192 1 12 1 0 0 0 0
193 2 11 1 0 0 0 0
194 2 21 1 0 0 0 0
195 3 11 2 0 0 0 0
196 4 12 2 0 0 0 0
197 5 6 1 0 0 0 0
198 5 7 2 0 0 0 0
199 6 8 2 0 0 0 0
200 6 11 1 0 0 0 0
201 7 9 1 0 0 0 0
202 7 14 1 0 0 0 0
203 8 10 1 0 0 0 0
204 8 15 1 0 0 0 0
205 9 10 2 0 0 0 0
206 9 16 1 0 0 0 0
207 10 17 1 0 0 0 0
208 12 13 1 0 0 0 0
209 13 18 1 0 0 0 0
210 13 19 1 0 0 0 0
211 13 20 1 0 0 0 0
212 M END
213 > <PUBCHEM_COMPOUND_CID>
214 2244
215
216 > <PUBCHEM_CONFORMER_RMSD>
217 0.6
218
219 > <PUBCHEM_CONFORMER_DIVERSEORDER>
220 1
221 11
222 10
223 3
224 15
225 17
226 13
227 5
228 16
229 7
230 14
231 9
232 8
233 4
234 18
235 6
236 12
237 2
238
239 > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
240 18
241 1 -0.23
242 10 -0.15
243 11 0.63
244 12 0.66
245 13 0.06
246 14 0.15
247 15 0.15
248 16 0.15
249 17 0.15
250 2 -0.65
251 21 0.5
252 3 -0.57
253 4 -0.57
254 5 0.08
255 6 0.09
256 7 -0.15
257 8 -0.15
258 9 -0.15
259
260 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
261 3
262
263 > <PUBCHEM_PHARMACOPHORE_FEATURES>
264 5
265 1 2 acceptor
266 1 3 acceptor
267 1 4 acceptor
268 3 2 3 11 anion
269 6 5 6 7 8 9 10 rings
270
271 > <PUBCHEM_HEAVY_ATOM_COUNT>
272 13
273
274 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
275 0
276
277 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
278 0
279
280 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
281 0
282
283 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
284 0
285
286 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
287 0
288
289 > <PUBCHEM_COMPONENT_COUNT>
290 1
291
292 > <PUBCHEM_CACTVS_TAUTO_COUNT>
293 1
294
295 > <PUBCHEM_CONFORMER_ID>
296 000008C400000001
297
298 > <PUBCHEM_COORDINATE_TYPE>
299 2
300 5
301 10
302
303 $$$$
304
305
306 21 21 0 0 0 0 0 0 0 0999 V2000
307 1.2333 0.5540 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
308 -0.6952 -2.7148 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
309 0.7958 -2.1843 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
310 1.7813 0.8105 -1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
311 -0.0857 0.6088 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
312 -0.7927 -0.5515 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
313 -0.7288 1.8464 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
314 -2.1426 -0.4741 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
315 -2.0787 1.9238 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
316 -2.7855 0.7636 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
317 -0.1409 -1.8536 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
318 2.1094 0.6715 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
319 3.5305 0.5996 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
320 -0.1851 2.7545 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
321 -2.7247 -1.3605 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
322 -2.5797 2.8872 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
323 -3.8374 0.8238 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
324 3.7290 1.4184 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
325 4.2045 0.6969 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
326 3.7105 -0.3659 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
327 -0.2555 -3.5916 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
328 1 5 1 0 0 0 0
329 1 12 1 0 0 0 0
330 2 11 1 0 0 0 0
331 2 21 1 0 0 0 0
332 3 11 2 0 0 0 0
333 4 12 2 0 0 0 0
334 5 6 1 0 0 0 0
335 5 7 2 0 0 0 0
336 6 8 2 0 0 0 0
337 6 11 1 0 0 0 0
338 7 9 1 0 0 0 0
339 7 14 1 0 0 0 0
340 8 10 1 0 0 0 0
341 8 15 1 0 0 0 0
342 9 10 2 0 0 0 0
343 9 16 1 0 0 0 0
344 10 17 1 0 0 0 0
345 12 13 1 0 0 0 0
346 13 18 1 0 0 0 0
347 13 19 1 0 0 0 0
348 13 20 1 0 0 0 0
349 M END
350 $$$$