107059
 OpenBabel05082101313D

 32 31  0  0  1  0  0  0  0  0999 V2000
   -0.1878   -1.0474   -0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -1.9287    0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    0.2995   -0.3951 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9308   -0.9617    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -0.3050   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    1.4869    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758   -1.8498    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.5512   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -1.0230   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    0.2683    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677    2.8277   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639    1.6821    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771    0.3713   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -0.1949    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512   -1.5597    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171    0.3170   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -1.0781   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989    1.3846    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    1.4881   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -2.3532    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253   -2.6228   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564   -0.0658    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    0.9760   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    0.2642    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139    1.1283   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655   -0.6273   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679    2.9261   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    3.6433    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049    2.9646    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    2.2492    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    1.3163    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    2.3753    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107059

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
7 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0001A23300000029

>  <PUBCHEM_MMFF94_ENERGY>
10.4021

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18339924814164295126
11715629 250 18272646848954653044
13618510 140 18194681454139128980
13764800 53 18261681444844013002
14648413 74 18124319307089331854
15775835 57 18411141329199424608
17802600 8 18412821361549904056
17846911 113 18410287029854571089
19973954 147 18123751946135490511
20304884 271 18268148660616914224
20653085 51 18054797178290600691
20671657 1 18192712241820081226
21524375 3 18265893549357089639
22802520 49 18129118752838316182
22959321 54 18409726231700948557
23557571 272 18128831917552600550
2748010 2 18124022700995071697
7364860 26 18267866082271926174
8050 44 18341041935179447476

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.23
2.56
0.78
3.11
1.01
0
2.48
0.19
-0.89
0.24
0.22
-0.01
0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.027

>  <PUBCHEM_SHAPE_VOLUME>
149.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
