90818
 OpenBabel05082101313D

 37 36  0  0  0  0  0  0  0  0999 V2000
    3.9492    2.7542   -0.9393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -1.7356   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -0.3778   -1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790   -2.6532   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    0.5497   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317   -2.0120   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216    0.8991    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -1.7499    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8703    1.8485    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444   -1.1394    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469    1.2647    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    0.1839    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857    0.4493    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    1.7184   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -2.2428   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -1.6330    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583    0.1490   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -0.5361   -2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -3.6119   -0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -2.8675   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765    0.0602   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450    1.4680   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -1.1078   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -2.7088   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452   -0.0016    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    1.3652    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -1.0635    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499   -2.6883    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558    2.7878    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    2.0990    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645   -1.8421    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050   -0.9841    2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3728    0.2979    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184    1.1296   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227    1.9410    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452    0.9560    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -0.3097    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  3  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90818

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
82
15
345
248
203
115
17
33
348
225
318
27
186
41
284
202
291
228
69
266
46
159
310
188
216
32
44
237
276
129
249
185
63
16
259
273
105
292
51
346
74
92
161
335
349
124
151
272
220
42
9
114
279
135
255
100
204
262
34
120
43
230
104
172
343
168
210
54
174
209
311
2
116
241
113
66
260
36
319
165
86
305
45
108
320
26
142
76
173
133
53
95
98
37
81
107
217
79
103
146
154
247
265
206
254
96
331
301
5
72
294
30
22
109
97
251
321
40
77
309
269
334
300
257
155
324
11
205
93
162
28
238
160
330
183
208
13
59
23
201
25
351
99
170
18
296
8
14
153
10
138
4
148
283
347
52
240
325
39
213
214
149
178
50
21
235
19
232
91
137
112
71
134
145
200
24
83
187
127
102
12
80
289
244
70
277
61
198
293
87
131
73
177
106
119
270
88
136
308
117
226
85
176
250
268
352
156
62
56
307
29
75
189
58
264
219
298
48
55
84
123
130
67
179
68
290
314
128
193
286
234
191
7
227
271
132
315
342
175
6
215
252
278
64
65
180
38
275
221
302
35
90
192
125
195
295
333
224
150
181
164
306
199
47
20
280
297
245
144
281
78
317
196
3
190
89
288
163
171
285
229
339
350
253
218
122
60
139
111
233
141
101
327
197
312
239
282
182
223
126
158
212
326
207
222
157
31
121
118
147
316
256
242
211
167
140
303
194
57
287
263
236
274
94
267
261
258
328
110
152
184
143
231
341
304
169
332
340
166
336
313
246
337
243
344
338
299
322
323
329

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
10 0.14
12 -0.29
13 -0.09
14 0.49
36 0.15
37 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000162C200000052

>  <PUBCHEM_MMFF94_ENERGY>
2.8848

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10681291 71 18272093785794414089
13583140 156 17315338238364594259
13828863 39 17969238886970488093
14123250 116 18120373421955633492
14123255 52 18413110554277111385
14251764 38 17902502697874028301
14251764 75 18337968881721635785
14774955 27 18410008802464285301
15342168 16 18411981326261010629
17357990 137 18338216212087423882
17834072 14 11746935416895602595
17834072 32 18411985801142393556
18785283 64 18267307534227609486
19107657 9 18272359858902350139
20539926 19 18341603824317780978
20671657 1 17916009175364457063
20671657 53 8430305832228426663
22182937 141 18044098084207202824
22620623 9 16343121658940571439
23253445 4 16805329885848045749
23590187 138 18335983155141675164
251288 83 12901558931295339886
2637199 183 18412270523356596348
31174 14 17825665556437515291
44154327 71 18340767052882545249
474 4 18341045203891938511
56616090 278 18261960630919860754
6438754 60 12247130653888321229
9882013 296 18261392222405579307

>  <PUBCHEM_SHAPE_MULTIPOLES>
283.13
8.88
3.05
1.38
4.53
0.26
0.12
-9.05
1.12
-1.49
-0.71
-0.22
0.17
-2.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
518.255

>  <PUBCHEM_SHAPE_VOLUME>
177.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
