519757
 OpenBabel05082101313D

 30 29  0  0  1  0  0  0  0  0999 V2000
    0.0288   -0.9389    0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -0.3535    1.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -0.9096   -1.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320   -0.0927    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    1.0208    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -1.2051   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099    1.7421   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823   -1.8998    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    2.7875   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984   -0.3828    0.1372 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9659   -0.7618   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    0.9937   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009    0.3376   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038   -0.5155    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873    1.7705    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437    0.7227    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -0.8119   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -1.9470   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644    1.0516   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415    2.2284   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -2.3327    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -2.7193   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    3.0865   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    3.6825    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    2.4251    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -1.1589   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    1.7888    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444    1.0218   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    1.2347   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163    0.3420    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  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 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  6  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
519757

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
10 0.34
11 0.66
2 -0.68
3 -0.57
30 0.4
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 2 donor
1 3 acceptor
1 9 hydrophobe
4 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0007EE4D000000ED

>  <PUBCHEM_MMFF94_ENERGY>
20.2952

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 18122344837582140081
11132069 177 18342737446496992848
12524768 44 18342188768782978751
13839132 238 18197786500660889132
14251711 518 17836079348875612556
15775835 57 18261682467041000072
16945 1 17775000215269291443
17834069 15 17978218371165089594
19973954 147 18267024951248764228
22802520 49 18055947357557968686
22959321 45 18339377330314442201
23402539 116 18271794744502053559
23419403 2 15973492310564203437
25610 171 18408889542049082547
2748010 2 18195537999682825893
2897 32 16896804060194316101
5084963 1 18200592484478982626
528862 383 17473253757425583599
54338 74 18336254751783093907
66348 1 18050573146484674301

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
3.73
2.38
1.09
0.87
1.51
-0.02
-0.15
0.46
-0.66
-0.23
0.34
-0.21
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
427.305

>  <PUBCHEM_SHAPE_VOLUME>
143

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
