95466
 OpenBabel05082101313D

 31 30  0  0  1  0  0  0  0  0999 V2000
   -1.5903   -0.7683   -0.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828    1.7009    0.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219   -2.0661    0.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    0.5579    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    0.3645    0.6741 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4043   -0.6422    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -0.4064    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868    1.5828    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929   -0.9733    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161   -0.1530   -1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    2.6778   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071   -1.3599   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751   -0.5146   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250    1.4425    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    0.7161   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    0.3319    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856   -0.8340    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836   -1.5509    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838    0.4398    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -1.2913    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592   -0.2035   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519   -0.9019   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    0.8433   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    2.3199   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    3.4767   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    3.1188    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817   -2.3637   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076   -1.4426    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9226   -1.0079   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778    0.4658   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -0.3430   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  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  9  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95466

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
11 0.06
12 0.28
2 -0.57
3 -0.57
5 0.12
8 0.45
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 anion
4 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
000174EA000000FA

>  <PUBCHEM_MMFF94_ENERGY>
30.7568

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18410002265033177439
11206711 2 18410570661020902452
12032990 46 18340486776396986371
12251169 10 9583517607968459462
13380535 21 18055923086549929723
14993402 34 18334015007699846533
15848700 24 18272357715782228439
16945 1 18130497591637258299
193761 8 17906725904433686611
20871998 184 18202561748427347740
20871999 31 18341909467471235236
21501502 16 18196088833206795378
228727 97 18186518791620306698
22926399 37 17531257200790539244
23380061 50 12035453860972664054
23402539 116 18341037593120479238
23557571 272 18201722851895786960
23559900 14 18340482361782048688
2748010 2 18266722748844480545
3071541 250 18194409011483598173
449060 23 18130783481771751679
7364860 26 17983574392661670200
81228 2 18411424994630633608

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.13
2.18
0.93
1.91
1.28
-0.17
-2.28
-1.93
-1
-0.01
0.46
-0.01
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
470.536

>  <PUBCHEM_SHAPE_VOLUME>
155

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
