98118
 OpenBabel05082101313D

 49 49  0  0  1  0  0  0  0  0999 V2000
    2.9167   -1.8890    0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    1.0361   -1.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573   -0.2531   -0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749    0.8159    0.5962 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    2.4644    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    0.9966   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    3.1875    0.5521 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6341    0.3438   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -1.1450   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    2.6620    1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    3.1475   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726   -1.7525   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769   -1.3071   -1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    1.2095    1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.5522    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -0.9994    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -1.4616    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -2.3628   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5885   -2.8249    1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -3.2755    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -0.0688   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440    2.0287   -1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829    2.5262    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    2.9987   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    0.4225    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760    0.9065   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    4.2406    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926    0.9055   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    0.4360    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    3.2428    1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991    2.7680    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932    3.6913   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    2.1563   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095    3.6593   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -1.6684    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093   -2.8222   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284   -1.2551   -1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228   -2.3454   -2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587   -0.6637   -2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -1.1027   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -1.7639    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716    0.5746    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -1.1866    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961   -2.7335   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -3.5368    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -4.3373    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2288    2.4477   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    2.8284   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    1.5963   -2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 41  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  1  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
98118

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
10 0.06
14 0.33
15 0.18
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 0.63
22 0.28
3 -0.57
4 -0.63
41 0.4
42 0.06
43 0.15
44 0.15
45 0.15
46 0.15
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 3 acceptor
1 4 acceptor
3 9 12 13 hydrophobe
5 5 6 7 8 10 hydrophobe
6 15 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
00017F4600000117

>  <PUBCHEM_MMFF94_ENERGY>
70.1885

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.629

>  <PUBCHEM_SHAPE_FINGERPRINT>
12035759 4 17762894368782727121
12363563 72 18060151911818946654
12553582 1 18198368224438665474
12788726 201 18196934358075374744
13149001 5 18411131472170514879
14251740 79 18120662331689311414
14251757 17 18409442587749935681
14790565 3 18122915217840306209
14931854 50 18264487299839449110
15322687 12 18117260477083357853
17357779 13 17988927709029759990
19591789 44 18335415764777359449
20465049 17 18337947888595959717
20626108 58 14979377604269644613
20775438 99 17623811985067898591
22182313 1 17972590267885825955
22802520 49 18048875487967986497
23114952 82 18193279825758248372
23402539 116 18129103312393879002
23419403 2 17629447888350480624
23526113 38 18342450499641977633
23557571 272 17680984411967820203
23559900 14 18268989955080611032
238 59 17767385139289907438
3027735 51 17981326681645768566
3524813 1 18187642475165905671
4280585 95 18408324376815767196
5262128 65 18129401396114793734
7399639 24 17405418292354551153
81228 2 18056778537077660232
9709674 26 18194119844078282422

>  <PUBCHEM_SHAPE_MULTIPOLES>
430.16
7.24
4.31
1.53
2.3
0.93
-0.14
-3.07
-3.83
0.25
0.72
-0.17
0.41
1.96

>  <PUBCHEM_SHAPE_SELFOVERLAP>
868.64

>  <PUBCHEM_SHAPE_VOLUME>
252.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
