91116
 OpenBabel05082101313D

 41 40  0  0  1  0  0  0  0  0999 V2000
    2.7091    1.2233    1.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    1.1063   -0.3151 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0088    0.3461   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748   -1.1626   -1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    0.5275    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    2.5862   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -1.4424   -1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -2.0493    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907   -2.3370    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   -1.3357    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -2.5382    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552    0.0731    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    1.2000    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612    2.5336    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517    1.2691   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    1.0706    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    0.7693   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967    0.4980   -2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -1.6150   -2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -1.6189   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148    0.5977    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -0.5162    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    3.1860    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.7241   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    2.9955   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -1.1297   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -2.3241    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -3.3517    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036   -1.6374    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -1.3870   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -1.8759    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -2.6687    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159   -3.5321    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526    0.1842    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587    2.0808    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115    2.4495    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    3.2016   -0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    3.0002    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    0.2823   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917    1.8776   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    1.7201   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  3  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91116

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
423
197
330
572
393
45
230
126
273
395
135
163
240
475
19
70
426
8
60
523
26
10
145
122
318
166
7
371
481
184
199
556
474
514
541
124
1
47
128
129
88
353
27
196
441
257
225
85
53
404
531
14
4
485
255
106
191
74
571
522
512
161
125
115
192
22
553
177
547
17
6
507
548
503
427
326
16
99
89
54
43
297
396
123
246
76
62
320
250
138
366
51
127
165
44
9
189
83
550
136
590
436
110
46
490
116
376
92
245
102
486
263
36
144
66
2
454
29
235
513
52
322
214
38
146
293
415
239
383
494
439
71
173
67
23
31
460
453
79
12
455
3
15
55
185
61
391
24
311
314
34
20
151
211

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.14
11 0.14
12 -0.29
13 -0.28
14 0.14
15 0.14
26 0.15
34 0.15
35 0.4
4 0.14
5 0.28
7 -0.29
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 6 hydrophobe
3 13 14 15 hydrophobe
4 2 3 4 7 hydrophobe
4 8 9 10 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000163EC000000C5

>  <PUBCHEM_MMFF94_ENERGY>
20.3118

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

>  <PUBCHEM_SHAPE_FINGERPRINT>
11140007 195 13118552967048677021
13294875 104 18263084331756014030
13618510 140 18409456885764921829
14251732 17 18130777937638729808
14251745 187 18340784649579802580
14251757 17 17696798589327276564
14251764 3 16342265109037954274
14957384 54 17968368035101140308
15276787 5 15068613847525207477
17357990 137 17677059039492432670
18981168 100 18337967713669009035
192875 21 18194381506454921749
20510252 161 18047484605563852707
20671657 1 18263369087950367823
21524375 3 18341894112409315863
21639500 275 18045216047304477285
21947302 44 18342746190912939357
230 275 18337397049758969655
23557571 272 18059288885254015195
25610 171 17832438857144096202
2803657 2 17410516289527557432
305870 269 18261110759770821714
526903 126 18341334474392696357
5283178 26 12974155225632623001
539174 4 17678989743224830410
8050 44 18201443613842390593

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.52
3.34
1.47
3.13
0.2
0.04
-3.67
-0.05
0.07
0.63
-1.16
-0.07
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
563.672

>  <PUBCHEM_SHAPE_VOLUME>
190.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
