5319693
 OpenBabel05082101313D

 36 36  0  0  1  0  0  0  0  0999 V2000
   -3.0143   -1.9498    0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    1.9468   -0.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.6360    1.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.9069   -0.4458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4335   -0.1063    0.6987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7003    1.1900   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -0.1771   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6517   -0.8790    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    2.1717   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219   -0.9984    0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -1.6337   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797    1.8837    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -1.9273   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -1.6577    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    1.6954   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554   -2.1013   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    0.4748   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079    0.3928    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    1.8545   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    1.6632   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4436   -0.1035   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -0.7150   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472    2.6731    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047    2.9013   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898   -0.4982    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -1.8188    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495   -1.9289   -1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -2.4121   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -0.6117    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -2.2320    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482   -3.1734   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815   -1.9083    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -1.5597   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3222    1.4571    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    0.8916   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    2.5982   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  6  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  1  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5319693

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.14
11 -0.29
12 0.66
13 -0.29
14 0.14
15 0.28
2 -0.43
27 0.15
28 0.15
3 -0.57
5 0.06
7 0.06
8 0.45
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 16 hydrophobe
1 3 acceptor
5 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00512C0D00000094

>  <PUBCHEM_MMFF94_ENERGY>
28.8599

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18412548686576236443
14251745 187 18335411340423221116
15219456 202 18334576871453842255
16945 1 18119252761729147567
17357779 13 18127117594473191678
19868273 325 18122347869829161542
20871998 184 17614280391648438217
20905425 154 18339087080819714230
21041028 32 18270976647905861185
21061003 4 18271815575088157795
21339142 51 18264209110391627262
21501502 16 18411422795649569117
22213442 358 18341047424000017239
22802520 49 18334577944990171797
2334 1 18409728499543745169
23402539 116 17979623542508964822
23419403 2 17692486136997555608
23557571 272 17841438029521737998
23559900 14 18193268595226059922
2748010 2 18335974346342826221
465052 167 17174337193715450891
4663303 62 18272356603274929025
5493415 88 18410293583990768298
57483677 51 18335420196608595866
81228 2 17622172264926355074
84936 31 17345733270688188562

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
5.54
2.96
1.04
1.67
0.67
0.15
-2.4
-1.21
1.67
0.04
-0.15
0.11
0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
619.771

>  <PUBCHEM_SHAPE_VOLUME>
186.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
