6708682
 OpenBabel05082101313D

 36 35  0  0  1  0  0  0  0  0999 V2000
    2.7914   -0.2245    0.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -0.5452   -1.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286   -0.0166   -0.2289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8326   -0.1836    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874   -1.2055   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159    0.8832    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    1.3108   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841   -1.3919    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    0.9741    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    0.0505   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990    0.2091   -1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718   -1.2762    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.0849   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177    1.3309   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    0.0166   -1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887   -0.1564    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -1.1841    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407   -1.1236   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826   -2.1211   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657    0.6701    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    1.8652    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    1.4878    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    1.4233   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    2.1406   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231   -2.2641    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913   -1.5532    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429    1.9172   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669    1.1779   -1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7394    0.1428   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182   -0.5723   -2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -2.0533   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -1.2699    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9254   -1.5648    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899    1.1329    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    2.1423    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    1.6388   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  7  1  0  0  0  0
  3 15  1  6  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  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6708682

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.14
12 0.14
13 0.66
14 0.06
2 -0.57
27 0.15
6 0.14
8 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00665DCA000000B6

>  <PUBCHEM_MMFF94_ENERGY>
27.7109

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.392

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 11241975875438808758
11062470 55 17022905639918192611
11128504 68 17274823601249909584
11543360 7 17846781810271340816
12032990 46 14117516540922770721
124424 183 15502378949646223684
12500047 106 16298392387091483240
13296908 3 16343416215970771265
14004511 7 12179845000528391561
14251717 144 18411418427551849524
14993402 34 18413672413340098364
15239191 94 13973960982801263453
15375358 24 16660364779056491041
17834072 14 17967249806126869545
17834072 8 7997700791487812850
18186145 218 17096094567123316723
18511873 20 11602545320673561993
18915474 69 17275098457491697797
200 152 18202844361981822273
20112054 60 14634875223724654845
20279233 1 16443070477928828561
20339313 130 12391508685441108530
20645477 56 15140968331472805293
20645477 70 17968373425343281579
20711985 327 16056878065856103129
20871999 31 18271796879744332181
21061003 4 15841830049809210545
21256008 61 18272367589812029249
22094290 60 16271933687762276857
22959321 105 18261110798789231979
23402539 116 18343865507083530721
23402655 69 18186515480306146413
23559900 14 16588025663372348882
23590187 39 13830139402969204252
296302 2 17603587430324632387
42 15 10809342243464973392
42627469 27 11386369240225387401
4990 188 18060147505256282374
53428517 58 18409449206431552417
548570 60 16732979817094978365
58051976 378 18343300357653192838
6430166 295 11386361535170252303

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.15
1.39
1.18
1.63
0.09
-0.09
-0.9
-2.67
-0.37
0.12
0.5
0
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
520.722

>  <PUBCHEM_SHAPE_VOLUME>
170.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
