71587376
 OpenBabel05082101323D

 27 26  0  0  1  0  0  0  0  0999 V2000
   -2.3627    1.6547   -0.6632 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -2.9561   -0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220   -0.4041   -0.2796 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6324    0.6679   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970    0.0933   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -0.8070    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    1.9639    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -0.5893   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   -0.0769   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -1.9768    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    2.4304    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -1.2731   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    0.2721   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    0.8931   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193    1.0828   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307   -0.1407    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -0.7962    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -1.8318    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    1.8003    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    2.4746   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.6571   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -0.6651   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -0.1778    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979   -2.0698    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133    3.5158    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    2.1216    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    2.1894    1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  6  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71587376

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
10 0.5
11 0.23
15 0.15
2 -0.57
24 0.06
3 0.14
5 -0.29
8 -0.12
9 0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
1 6 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
04445630000000C0

>  <PUBCHEM_MMFF94_ENERGY>
31.1174

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18192427463918217431
100427 49 17402893822146722535
12716758 59 18339932605398565358
15490181 8 18338234834854622547
15775835 57 18187088299672803972
16945 1 18264770033230754390
19837323 101 18339936977395684799
20653085 51 18057900064465338517
21028194 46 18188211992250961677
21040471 1 18409444769630362206
21130352 189 16823898133037884897
21524375 3 18262238820072159271
230 275 17982726372954349817
23552449 1 18051415368048733980
23557571 272 17910129228076763340
2748010 2 18335145245660931829
305870 269 18193835933854725280
5084963 1 18060138687208446923
81228 2 18119822549249489603

>  <PUBCHEM_SHAPE_MULTIPOLES>
224.36
4.03
2.87
0.96
0.23
0.84
-0.15
-2.7
0.12
-0.59
-0.25
0.07
-0.17
-0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
406.177

>  <PUBCHEM_SHAPE_VOLUME>
145.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
