3085812
 OpenBabel05082101313D

 41 41  0  0  1  0  0  0  0  0999 V2000
   -3.7683    0.1332   -1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155   -0.6812    0.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    0.2685   -0.0547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4324    1.1130    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -1.1396   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    0.3763    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -1.8437    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    0.9526   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354   -0.9591    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    1.2192    1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    1.3422    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    0.0054    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508   -0.2628   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5142   -0.1235   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -1.6278   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    0.8462   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9133    0.3811   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594    0.1998    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183    2.0123    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    1.4522   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836   -1.0739   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -1.7649   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   -2.7180    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -2.2139    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421    1.0801   -2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400    1.9432   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -1.4612    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    2.2184    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    0.7947    2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641    1.7623   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    2.0320    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -0.8560    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2426   -1.8913   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -2.3985   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2771   -1.6524   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137    0.9039   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034    0.6483   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320    1.8335   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3765   -0.1173   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9002    1.4641   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5014    0.1560    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  1  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3085812

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
207
231
88
177
168
96
155
80
221
204
35
139
110
17
232
223
84
198
266
210
156
79
143
247
189
61
144
220
119
66
197
154
101
4
167
203
267
48
74
227
176
242
166
41
122
42
208
218
125
97
77
59
63
104
87
182
109
258
209
257
260
83
50
117
127
214
28
15
82
72
51
212
250
138
62
11
12
244
129
71
18
248
193
99
33
36
136
25
252
180
2
259
217
24
76
102
39
105
184
85
268
26
118
251
265
201
192
241
69
150
179
137
215
43
13
148
173
47
169
219
58
95
222
230
140
45
3
32
171
34
46
114
23
186
19
75
190
158
142
56
44
92
191
123
53
54
200
29
38
126
14
185
121
91
108
93
7
132
68
81
213
181
178
202
6
89
49
16
9
86
196
27
152
187
145
163
60
111
21
174
240
141
20
128
37
64
130
225
159
115
149
107
100
195
133
235
262
98
31
246
55
78
183
226
199
263
175
131
206
194
245
164
8
30
234
211
228
162
238
256
151
188
160
73
216
172
70
255
249
243
120
165
106
10
146
153
147
112
124
135
157
116
264
22
170
254
237
57
113
103
40
67
65
5
94
233
261
52
253
134
161
236
90
229
205
239
224

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.14
11 0.14
12 -0.29
13 -0.28
14 0.66
15 0.14
16 0.14
17 0.06
2 -0.57
27 0.15
32 0.15
4 0.14
6 -0.28
7 0.14
8 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 13 15 16 hydrophobe
6 3 4 5 6 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
002F15F4000000E7

>  <PUBCHEM_MMFF94_ENERGY>
35.2131

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17895182329975894273
10465860 250 12319736977184508475
10730089 47 18187079538361591450
10922049 32 18260545632305716411
11401426 45 9367348141616673617
11458722 120 16917073248056885843
11796584 16 15697995258193291188
12011746 2 18260823809406679695
12186901 62 17967810539808496951
124424 183 12895068548653258501
12670543 26 18341328903487700221
12916748 109 17821729429538026764
12954195 1 17987521403134828921
13533116 47 11743853438885529796
13544592 145 18342735243447548560
14251751 18 13326273940718843877
14251752 14 18186518787847695470
14289901 80 14491014009623196929
14429115 67 15625673696019343134
14787075 74 12829490358956863645
14848160 23 11600009838143557373
14911166 2 18412825793908525000
15048467 5 14995996645171356285
15099037 51 18272651259643524822
15183329 4 17346604053837923141
15342168 16 12613048197101052914
17834072 14 10159705706783380555
17834072 8 18202566193591781390
18186145 218 18341880931138860241
19784866 140 18272931583384156691
19784866 170 17967530147891454121
19784866 240 15841562876973615212
200 152 16988846068841714922
204376 136 12540699219190784872
20567600 234 10809355446136484222
20626108 58 14835539458368370732
20645477 56 18263353858249790800
20645477 70 17489870479536163660
20832881 197 17989207023237085232
20871999 31 18042969959533876034
21354914 88 15841837746285226300
21501925 9 10231757828853527962
22079108 93 14707211049759637376
221357 26 18342452625572180820
2215653 11 18131632287589462222
22218785 32 18335417963389320658
22713019 99 18059856168897568182
23253445 4 10519979362189829470
23402539 116 12967133792138639571
23536379 177 16415479363438323081
23557571 272 17313380068337627101
23559900 14 18271240647156698360
26918003 58 12463569582229570636
296302 2 12107783017039201081
347723 3 17846778490219540074
34797466 226 17603594035921082439
351380 3 16988564585354210948
449060 50 12468354639553581848
4990 188 18272365390772689615
5104073 3 12031209806504100583
5374978 207 10015867578847978708
633830 44 18341316890559190181
69474 34 8646479705185191766
9882013 296 12035441731721132798

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
12.32
1.53
1.22
0.72
0.35
0.03
0.42
-4.73
-1.07
0.15
-0.34
-0.15
0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
665.429

>  <PUBCHEM_SHAPE_VOLUME>
200.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
