100968
 OpenBabel05082101313D

 42 42  0  0  1  0  0  0  0  0999 V2000
    2.7955    1.2193   -0.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -3.6964    0.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    1.4305    1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -0.3857   -0.5187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1078   -0.4046   -0.5613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0092    0.6008   -1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -1.7797   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    0.7088   -1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -1.5873    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314   -2.7671    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090    1.1679    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068   -2.6507    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    0.8501    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.5719    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4241    1.3127    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105    1.8012    1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    2.6251   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926    3.1270    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -0.0947    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -0.4204   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652    1.5943   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605    0.2830   -2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -1.7942   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -2.1389   -1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    1.4505   -2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -0.2263   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982    0.4459    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206    2.1227    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -3.4858    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337   -1.3609   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -2.5387    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -0.8219    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106    0.3493   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011    2.0215   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647    2.7786    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977    1.9001    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    1.0985    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    3.1500   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    2.7613   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    4.0320    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    3.4292    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    2.3899    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  1  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  6  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
100968

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.49
12 -0.14
13 0.66
14 0.14
17 0.28
2 -0.57
29 0.15
3 -0.57
5 0.2
7 0.06
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
4 6 8 11 15 hydrophobe
6 4 5 7 9 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
13

>  <PUBCHEM_CONFORMER_ID>
00018A680000010D

>  <PUBCHEM_MMFF94_ENERGY>
31.0582

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18336838528133166739
10165383 225 18261689133057435020
10366900 7 18117010879591164629
1100329 8 18410852131998337402
12390115 104 18121791787734636252
12633257 1 18189620432644997219
12788726 201 17254012251091066316
13132413 78 17838323095668056276
13140716 1 18336256899124460058
13380535 21 18335700602307229214
13464514 151 18271528688700437596
13583140 156 16371824345031873316
14178342 30 18119519092910005612
14790565 3 18193282901677668524
14955137 171 18194686960376957698
15475509 8 17700432294867780094
16945 1 18118101594545845534
1741750 31 18268422623885936100
18785283 64 18260553307612766708
20510252 161 17616244123663127636
20671657 1 18412818084236695316
21041028 32 17473821723642909047
21501502 16 18337941411220833446
21524375 3 18343291591783197477
22182937 141 18124878116546645225
2255824 54 18339920390432369911
23419403 2 17536072967120180480
23558518 356 18268146642235434719
23845131 108 18408322211883179459
2748010 2 18189606310581979278
31174 14 18117843188207337349
350125 39 18335416932555082062
458136 41 18334585619927834077
474 4 18341325613680011849
633830 44 18201726119996751453
6442390 28 18337122275200357067
81228 2 17682112514934422942
9999458 23 18337395924688463573

>  <PUBCHEM_SHAPE_MULTIPOLES>
352.82
6.69
4.09
1.23
7.42
1.28
-0.09
-6.09
2.15
-2.74
1.31
0.83
-0.39
-0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
700.969

>  <PUBCHEM_SHAPE_VOLUME>
208.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
