44153588
 OpenBabel05082101323D

 36 38  0  0  1  0  0  0  0  0999 V2000
    1.4048    0.1334    0.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    1.8371   -0.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    1.2172    0.6399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9763    0.1740    0.7274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2193   -0.7130    0.4434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7434   -1.1635    0.5449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2289    0.4827    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    1.3077   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144   -0.0104   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    0.2079   -0.3463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1123   -1.7837   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -1.0436   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.6710   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -0.4059   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510   -0.9865    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777    0.0756    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    2.1900    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382    0.2139    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325   -1.5053    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   -1.8035    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804    1.0252    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513    0.2182    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    1.4384   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    2.1516   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871    0.1969   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.5896   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0455    1.0994   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -2.7240   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -1.3189   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -1.1909   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459    0.0318   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -1.4448    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -1.7807    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    0.5612    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918    0.8460    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2571   -0.3809    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  1  0  0  0
  6 11  1  0  0  0  0
  6 20  1  1  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  6  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44153588

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.42
11 -0.29
12 -0.29
13 0.66
14 0.06
2 -0.57
28 0.15
29 0.15
6 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 16 hydrophobe
1 2 acceptor
5 4 6 10 11 12 rings
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
02A1BAF400000058

>  <PUBCHEM_MMFF94_ENERGY>
52.6893

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.469

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060136488464974183
11132069 177 18131356288833288109
12251169 10 18409168822629813942
124424 183 17894346653155568324
128620 24 10015577324942355778
12916754 54 18262243317040159163
12932764 1 18041008370391083388
13024252 1 15936411169707146643
13296908 3 13479139020621296382
13581323 91 18336273400325384342
13675066 3 18408319978283888114
14004511 7 18411700963316644250
14144814 61 18411143528212007186
14289901 80 16878802632496292684
16945 1 18410020918276591031
18186145 218 14979688671275079684
19107657 47 18113898260192170773
192875 21 18343860017704136141
19422 9 15574725689688613782
200 152 18130779067072723199
20279233 1 17275388720314510454
20281407 28 10953742239448981093
20281475 54 12107784129114159120
20871999 31 12463278169178708393
21339142 149 16702019794639860303
22094290 60 12179840581128558122
2255824 54 17749398117608650236
22959321 105 12895065215189022077
2306618 200 18408603626466908937
23402539 116 18334287670231834639
23463225 33 18410863148415131326
23557571 272 15482671320589008466
23559900 14 18040996297296231368
2838139 119 17387391494717851373
296302 2 14261349158984603434
5706482 22 18343018878703475911
57812782 119 18410577279407263013
633830 44 16558477391823598580
69090 78 17561077016581568982
74978 22 18261957444069594062

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
7.95
1.49
1.25
7.8
0.1
-0.11
-0.6
-1.81
-0.31
0.26
0.03
-0.12
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
677.936

>  <PUBCHEM_SHAPE_VOLUME>
182.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
