20357
 OpenBabel05082101303D

 32 32  0  0  1  0  0  0  0  0999 V2000
    2.1576    0.3724   -0.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474    0.3629    1.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    1.1730    0.2821 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3809    1.7896   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    0.7178   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -0.9736   -0.3503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0560    1.3435   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -0.8215    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    0.2681   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044   -1.8428   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -0.6674    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -1.7220    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851    1.9548    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    2.4258   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    2.4183    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    0.1045   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    0.0695    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -1.3660   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143    1.9772   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    1.9886    0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -1.6677    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -0.6454    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -0.3224   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0871    0.7616   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953   -2.8662   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815   -1.8698   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -1.4382   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402   -1.2063    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943   -0.0786    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -2.3613    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407   -2.3572   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3331   -1.2551    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  6  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  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>
20357

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.56
6 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00004F8500000036

>  <PUBCHEM_MMFF94_ENERGY>
14.3825

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.412

>  <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 14979962440938218874
12006461 19 18343027666100919167
12932764 1 17060614521075514245
13296908 3 18408881837152020805
14123255 352 8718528494445256446
14251710 61 18411144632119192943
14252887 29 18339646749491928929
15239191 94 18259705601506832387
15775835 57 10807932678206062951
177051 138 18411136961412830919
18522851 12 17896327913179673873
19107657 162 18411976971042710095
19766037 51 18335720333329230855
19782 4 7997678749605230711
20442098 301 18200310060636454407
20645477 70 18337101393364737319
20871998 22 18412263925975820641
22096605 113 8142089732600663333
230 275 10087636022338524816
231179 274 10737295640607156190
23503958 25 10087352391599753903
305870 269 10303807657865229188
449060 23 18260832600856568489
58051976 378 17750800045793560613
94968 8 18261679263232747971

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.91
1.96
1.11
5.99
0.19
0.16
4.5
-0.16
0.03
-0.2
-0.66
0.19
0.95

>  <PUBCHEM_SHAPE_SELFOVERLAP>
446.165

>  <PUBCHEM_SHAPE_VOLUME>
146.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
