5281534
 OpenBabel05082101313D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -3.1194   -3.3863   -0.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813    2.1185    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    2.2707    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    1.4898    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972    1.6803    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    1.7416   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654    3.1137   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950    0.0967   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073    0.3649   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425   -1.0333    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -0.4534    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949   -1.1790    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -0.0825    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291   -2.2835   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385   -1.7620   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806   -2.6962    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    1.5236    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675    3.1127    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    2.1049   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    1.5102    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    1.1099    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532    2.3120   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353    2.2778    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    3.4784   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    4.0037   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962    2.5488   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    0.0343   -1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    0.0131   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084   -0.2385    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626   -1.5903    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0331   -1.8622    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731   -0.0558    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    0.8959    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388   -0.8088    2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686   -2.1687   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704   -2.0021   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -3.6350   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -2.5659    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281534

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.12
11 -0.14
12 0.14
13 0.14
14 0.5
15 -0.15
16 -0.3
2 0.14
21 0.15
27 0.15
28 0.15
3 -0.28
35 0.06
36 0.15
37 0.15
38 0.15
4 0.14
5 -0.29
6 0.28
7 0.14
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 13 hydrophobe
1 16 hydrophobe
1 7 hydrophobe
4 2 3 4 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005096FE0000000F

>  <PUBCHEM_MMFF94_ENERGY>
18.7319

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

>  <PUBCHEM_SHAPE_FINGERPRINT>
117890 22 18343586213765434278
12553582 1 18340211911237398087
12555020 224 18266168449329779133
12990986 174 18410288095381455114
13911882 115 18060140955800589830
13931106 250 18044637729262427148
14251705 54 18267867357386264926
14251731 5 18408891732387444566
14863182 85 17545881989208452329
14916288 52 18412546530518582238
15110567 62 16898209240634957031
15352361 1 18411698811369620110
15537594 2 18265915707119808391
19141452 34 18339364041686044065
20281475 54 18338525148953338020
20291156 8 18410015476310277949
20621476 51 18129653231327347695
21315759 227 17750231576765304170
21354914 83 18412262835148891160
21634736 98 18334022696187204540
23503958 25 9727061131359326068
235170 7 13768224752421360850
23559900 14 18269548361132686840
556388 4 18051972820745249023
56633871 153 18342748412008013571

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
8.98
4.04
1.05
4.38
0.9
-0.13
8.26
-1.44
-1.76
0.87
0.16
-0.25
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
617.121

>  <PUBCHEM_SHAPE_VOLUME>
197.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
