110977
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
    2.6313    0.4497   -0.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268   -0.3536   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337    0.5670    0.3577 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5003    1.3289   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -0.8200    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858    1.5510    1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    2.3462    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -1.6913    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746    1.6009   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.9715    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    0.2555   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945   -0.4733   -1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -0.2852   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696   -1.8129   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029   -1.6917    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    1.1540    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070    2.2921   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0455    0.7685   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256   -0.7564    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -1.3301    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    0.6163    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    2.1283    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650    2.5339    1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    3.3250    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -2.0361    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -2.5932    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    2.2236   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    1.4724   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -0.2246    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160   -1.6973    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253    0.4329    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780   -0.4010    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161    0.1678   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -0.6507   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9191   -2.2643   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -2.4995   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7624   -1.4103    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7869   -2.6544    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0868   -0.9507    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  5  1  0  0  0  0
  3 16  1  1  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
110977

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
13 0.66
2 -0.57
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
1 2 acceptor
6 1 3 5 8 10 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001B1810000002D

>  <PUBCHEM_MMFF94_ENERGY>
13.7309

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18343299254205228713
11543360 7 17095519604351934431
11552529 35 13468961975091019172
12553582 1 18342449370540637551
12633257 1 13470688139700541965
14123255 352 8862943879339004007
14123255 52 8718833102247061787
1420 369 18271805756950908167
14251710 61 18272651264059642613
14251731 5 18341327898855574027
14251732 14 18129961034811623100
14251758 9 8790614714693133728
14251764 30 18272379714964174767
14251764 38 12829788348178416807
14252887 29 17704065235351035824
14576447 43 18261111876667657186
15537594 2 18409168835694590139
18915474 69 18335136462458085990
19107657 162 17846492591437025028
193927 3 18272373091965484703
19782 4 11025792102809539701
20261772 1 17846491573677735663
20281475 54 18337669707051861704
20291156 8 18412257368056404509
20388580 30 18263080075722959781
20621476 21 17775018881144802902
20645477 70 18056740243523997029
20671657 53 18260263070887091229
20871999 31 17967808337028565341
21054139 6 18260830384986207790
21634736 98 18337669827363641436
21713013 43 17894900872099918567
23402655 69 17823418188956311060
238078 22 18341617014194313785
2871803 45 18334570278657911403
328317 168 11746927712082683799
351380 3 18413109489531442999
4028521 119 13334734618074546981
4416823 128 18341609356610308433
5352402 22 16200156490637732308
57096353 35 18114472175629661012
58051976 100 18336541638783016925
59027123 10 17096361731195170212
603831 33 18187645747909996336
633830 44 16227182379291003064

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
10.39
2.25
1.19
3.87
0.43
0.12
-7.11
2.2
2.06
-0.52
-0.55
-0.14
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
567.927

>  <PUBCHEM_SHAPE_VOLUME>
181.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
