125835
 OpenBabel05082101313D

 57 58  0  0  1  0  0  0  0  0999 V2000
    6.3376   -1.5539    1.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    2.3807   -0.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    0.4646    0.3663 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1458   -0.7610    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9461    1.2351   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900   -0.3690    1.0622 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3922    1.6173   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232    0.3996   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844   -1.0329   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    0.0866    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746    0.1317   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295   -0.6300   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    1.0647   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -1.2561    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454   -0.1485   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    0.7001   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -2.3080   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968   -1.3494   -2.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677   -1.6208   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647    1.0517   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529    1.5276    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0186    0.4214    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4224   -0.0514    1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743    1.1266    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711   -1.4996   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349   -1.2688    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252    0.6157   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164    2.1571   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231    0.2466    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080    2.3483    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418    2.1041   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2391    0.7089    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -0.2658   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    1.0319   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796    0.3789    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608   -2.0714    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410   -0.3884   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0286   -1.0129   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835    1.4930   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -2.5792   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -2.1772    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -3.1923   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -0.4501   -2.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -2.0780   -2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657   -1.7808   -2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -2.6749   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5819    0.8148   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    1.8865   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9247   -2.0070    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2230    2.3916    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600    1.8813    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885    2.9123   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3232   -0.4237    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0267    0.8273    2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4449   -0.6363    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1158    0.7898    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7978   -0.7010    2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 49  1  0  0  0  0
  2 13  1  0  0  0  0
  2 52  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  1  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  1  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  2  0  0  0  0
 14 36  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
125835

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 -0.14
12 -0.14
13 0.08
14 -0.15
16 -0.15
19 -0.15
2 -0.53
3 0.14
36 0.15
39 0.15
46 0.15
49 0.4
52 0.45
6 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 donor
1 23 hydrophobe
3 20 21 22 hydrophobe
3 9 11 15 hydrophobe
3 9 17 18 hydrophobe
6 10 12 13 14 16 19 rings
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0001EB8B0000006A

>  <PUBCHEM_MMFF94_ENERGY>
65.5761

>  <PUBCHEM_FEATURE_SELFOVERLAP>
46.588

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18259710003869299361
10906281 52 18340778108455309006
11089746 13 17346305012244421001
11646440 116 17632587054340606889
11823591 26 17560802088057806575
11963148 33 11025800919993602673
12236239 1 18413101775585147254
12596602 18 17748830705010681129
12616971 3 18261664935464376910
13073987 5 18265890444480739410
13533116 47 16486701251604290398
13590594 115 18334010575468787813
13760787 5 18188195585729033958
13782708 43 15357966825064644874
13914758 101 14692580879136272342
14251764 18 18411138060971924967
14251764 30 16081087073873544481
14341114 176 17748828522554994332
14790565 3 18409166640644340844
14849402 71 18265621055384595217
14955137 171 16732987526418928405
15183329 4 18342173366840501004
15196674 1 18262511611068258590
15238133 3 17918275354797026521
15301273 46 16660360377437666663
15475509 8 18130242488245347532
15716309 27 17603870014093943587
1601671 61 18343017791886625324
19489759 90 15985104123847321807
20281389 69 18412260644858430313
21033648 29 16630232688815059810
21150785 3 12252191745119275090
21267235 1 18187363187176835362
21424621 283 15912781501006362531
21623969 137 17749112170927653427
21756936 100 17704354364877307135
220451 1 18260828228791000822
2303208 19 16153703194075017554
23081809 10 18341042003983034710
23198884 109 14261356826187003345
23402539 116 18200581588579534630
23522609 53 18263946460288470717
23559900 14 17845362410075672320
25147074 1 18264494069124404879
2838139 119 17775277249519038513
3004659 81 18260823801085803086
3009799 131 13542464258825264019
335352 9 18409160017904666158
3680242 22 18334570218729199842
397830 11 16153997953227455709
4340502 62 16370723725697732592
5104073 3 18336819918092582410
5385378 56 17703238312708424071
59755656 520 18412262861546988151
6328613 192 18343301509005582712
7226269 152 17846780698202151601
7495541 125 14345799365632522324
9996256 80 18335984263691766767

>  <PUBCHEM_SHAPE_MULTIPOLES>
461.59
17.62
1.91
1.42
4.58
0.16
0.04
-4.42
7.99
0.06
-0.22
1.39
0.25
-1.95

>  <PUBCHEM_SHAPE_SELFOVERLAP>
941.012

>  <PUBCHEM_SHAPE_VOLUME>
266.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
