75662
  -OEChem-10101915053D

 38 39  0     0  0  0  0  0  0999 V2000
   -0.7871    0.6648    2.2791 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -0.6607    2.2778 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    2.9794    0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976   -2.9801    0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617    2.1262   -1.0946 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -2.1236   -1.0952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    0.6455   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -0.6459   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -0.0523    1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578    0.0511    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633    0.0484   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -0.0511   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -1.3471    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385    1.3473    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583    2.0007   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -2.0003   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378   -1.2464   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427    1.2428   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734   -1.9440    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790    1.9418    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    3.3988   -1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -3.3952   -1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552    0.5803   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -0.5843   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774   -1.9111    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    1.9133    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905   -1.7115   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    1.7061   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442   -2.9515    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    2.9487    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706    1.2834   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707   -1.2800   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    3.2360   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    3.8276   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    4.0733   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -4.0692   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360   -3.2306   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646   -3.8257   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 12 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 20  1  0  0  0  0
 14 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75662

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.1
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.54
16 0.54
17 -0.15
18 -0.15
19 -0.15
2 -0.1
20 -0.15
21 0.3
22 0.3
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.37
32 0.37
4 -0.57
5 -0.73
6 -0.73
7 0.09
8 0.09
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 7 9 11 13 17 19 rings
6 8 10 12 14 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0001278E00000002

> <PUBCHEM_MMFF94_ENERGY>
49.2134

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17630062682611415139
10498660 4 18268140049255121343
11640471 11 15719387351959528240
128993 33 17988648488378142372
13994607 96 17100043167187919556
16945 1 18338517555049660851
17492 54 17685491352826422837
20600515 1 16183197859699252154
21731516 1 16774077362580872259
22802520 49 18264213508532687849
23419403 2 15177497100902562018
23557571 272 18187925118463287731
238 59 18129923620797723431
3524813 1 18129943506622949506
513532 50 15818133069753871852
5262128 65 18187654616869730373
6287921 2 18125465199910493392
81228 2 18261108539673663089
9925002 15 17404579364818904060

> <PUBCHEM_SHAPE_MULTIPOLES>
438.75
5.7
3.72
1.9
0.02
0.01
0.91
0
-0.92
-0.01
-1.93
0
0
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
899.707

> <PUBCHEM_SHAPE_VOLUME>
255.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$