92573
 OpenBabel05082101313D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -0.4977    0.9245   -0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -0.8843   -0.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805    0.6591    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    1.2098   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483   -0.6604   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    0.2712   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704    0.6364    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    0.1602   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452   -1.1919    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728   -0.1121    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960   -0.1186   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915   -0.8732   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464   -0.0208    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845    1.3983    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    0.5065    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036    1.3852   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    2.1811   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874   -1.4416   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477   -0.5266   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.7144    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    0.4991    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -0.9102   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    0.3064   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652   -1.3734    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3760   -0.4822    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9377   -2.1364    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -0.6795    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433    0.4646   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828   -1.1954   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227   -1.7849    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836   -0.5837    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969    0.2781    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3599    0.8870   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  3  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92573

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 -0.29
12 0.14
2 -0.57
27 0.15
28 0.15
4 0.06
6 0.66
7 0.14
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001699D00000069

>  <PUBCHEM_MMFF94_ENERGY>
7.7104

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18334295379603367032
11401426 45 9007056863853751561
114248 4 18114180826765736256
117890 112 10879991354829126098
12714333 28 11097851904365790195
12815109 37 10087640399000006650
13288520 33 18113901572329250683
14123238 8 16805324379646984336
14123256 10 15502375638236838731
1420 363 18259988184131398802
14251718 22 18040436598748824816
14251731 8 17775565325617558436
14251732 16 18262238927879079240
14251764 18 15985099742938481929
14350574 20 18187365445701878976
14455015 7 18273500048318451838
15501527 24 16443069408793240382
17834072 33 17676492773618517548
19433438 15 12679170643940283345
19489759 90 10087638195681595397
200 152 15068339012520392045
20281389 69 12535631557097490203
20621476 66 13254803442507938907
20645477 56 11384117440622666321
20724930 69 12319740263166695221
20767249 213 10807933768996017298
20871999 31 15357689799921945991
21054139 6 16660363718389779034
21618674 57 15697997435815952322
22896161 15 18186805820227120632
2297311 6 18412270514534891132
23402539 116 8574425409391555200
23402655 69 12540689319190615643
23557571 272 13479124662524949422
42 15 17775567541604385789
42788 4 18411418397861436412
441001 317 8358263648401470071
542803 24 14549016589620286024
57003041 33 12757146878921102227
57583515 80 12684807810038273808
58051976 378 14851605453722443792
7062679 117 17386011684258870971

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
14.26
1.1
0.91
7.24
0.03
-0.04
4.59
-1.66
-1.1
-0.01
-0.15
0.05
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
470.822

>  <PUBCHEM_SHAPE_VOLUME>
161.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
