6086514
 OpenBabel05082101313D

 40 39  0  0  0  0  0  0  0  0999 V2000
   -1.9934    0.6957   -0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -0.1072    1.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -1.8823   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -1.7817    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829   -0.6032   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -0.0570   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292   -0.2783    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232   -0.7321   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319    0.9442    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    0.3233   -1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    0.5895    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630    0.1628    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -1.2550   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0823    1.1964   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499    1.4891   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547    1.2958    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -2.2002   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771   -2.6857    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   -2.7504    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -1.5904    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7991   -0.2955   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -0.9900    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7768   -1.1170   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274    1.8159    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758    1.2216    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    0.1536   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    0.1356   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    1.3809   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8362   -1.4754   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5142   -1.0756    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162   -2.1481   -0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9053    1.0475   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882    2.0498   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081    1.4650    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6525    1.9769    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338    0.9443   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588    2.2631   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355    2.0056    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    0.6193    1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    1.8683    1.8225 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 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  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  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  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
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6086514

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.14
11 -0.28
12 0.66
15 0.14
16 0.14
2 -0.57
22 0.15
23 0.15
3 0.14
4 0.14
5 -0.28
6 0.06
7 -0.29
8 -0.29
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 2 acceptor
3 11 15 16 hydrophobe
3 6 13 14 hydrophobe
4 3 4 5 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
005CDF72000000E6

>  <PUBCHEM_MMFF94_ENERGY>
22.9983

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.401

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187362091722992965
10366900 7 18411986879347691576
11401426 45 16877942741583957215
11458722 120 11025787695893623183
11615757 297 17775286049431936592
12011746 2 18335426764225579892
14004511 7 14201399387176335093
14251764 18 11097860695878898027
14251764 38 17312820480832571853
14289901 80 18200313212693920466
14528608 73 18272086119146032348
146900 427 17989209286505508802
14774955 27 18115309007258450756
15375358 24 17967535661954482563
17834072 14 17894352167930519109
17834072 33 18059850684240181583
17834072 8 11241962659808666954
18222031 100 16271916108730276385
200 152 18343862208564263705
20279233 1 17968103010102108003
20645477 56 18261388924176975845
20645477 70 18339077086367857014
22485316 2 18411417285380562759
23402539 116 17530676611374791149
23402655 69 18272086080491170709
23557571 272 18040710342932609301
23559900 14 17240491260720962130
3060560 45 17275105037962051828
312423 11 17702957915525599474
4325135 7 18410854408262224775
4990 188 11239997862636735244
5104073 3 18408886200807178315
5283173 99 18189607247096073725
6430166 295 11602817999736793355
9882013 296 17489870418915952535
9971528 1 17386007234878480726

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
11.7
1.66
1.1
7.26
0.4
0
-1.82
-0.87
-1.21
-0.01
0.08
-0.16
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
603.554

>  <PUBCHEM_SHAPE_VOLUME>
196

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
