8195
 OpenBabel05082101303D

 39 38  0  0  0  0  0  0  0  0999 V2000
   -5.9333   -1.7510   -0.3900 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459    1.0541    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    0.0208    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    1.6559    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -0.5296    1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266    0.6112    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222   -1.6166    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819    1.2160   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547   -1.0896   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360    0.1821   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    0.1126   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934   -0.5253    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805    0.6593   -1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    0.5893    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    1.8676    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -0.8261    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814    0.4951   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    2.3933    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    2.2011   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -0.9772    2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175    0.2848    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061    0.0878    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351   -0.1342   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532   -1.9740    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665   -2.4752    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    1.6965   -1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658    2.0029   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175   -1.8947   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -0.8391   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8033    0.6933   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636   -0.5585   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592    0.9344    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302   -0.1713    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804    0.2047    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563   -1.0698    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450   -0.1016   -2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412    1.5156   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    0.9909   -2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2768   -2.1437    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8195

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
308
279
917
692
88
2
476
742
814
577
502
177
225
9
6
483
236
923
889
246
367
625
582
102
267
322
61
792
39
799
913
53
825
664
169
111
366
311
27
924
106
564
824
467
861
914
596
109
854
195
831
452
4
128
200
178
55
375
47
284
865
63
578
224
51
673
813
427
221
537
594
125
572
50
868
547
172
305
838
28
309
675
735
793
91
76
403
99
347
726
404
710
794
426
779
18
786
105
57
14
888
208
152
527
805
297
12
170
512
17
666
769
879
89
191
689
414
206
282
521
772
809
306
134
37
242
912
887
526
20
898
583
164
493
64
24
700
408
187
70
250
791
371
876
500
173
65
574
764

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
12 0.23
39 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0000200300000117

>  <PUBCHEM_MMFF94_ENERGY>
3.7555

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 17240481394974984363
114248 4 17675926495165648865
11543360 7 17822290141428306393
12616999 72 18408601436038693842
12670546 177 17967251987774992734
14123255 352 11746944182681059247
14251710 61 18272643546251351107
14251718 22 18187082875329166447
14251732 14 18272658964703908852
14251732 17 9727643795291887175
14251757 5 18263932205455746491
14251758 9 14117806790871218569
14251764 30 17346607369310206638
14252887 29 15410598260848738074
14366163 111 17095519548470289501
14455015 7 16774081764800894620
15501527 24 18260271866884751900
15537594 2 18060696195723713055
17834072 33 18040434399456583183
18186145 218 14997137839172052880
193927 3 17561363980695119921
19782 4 15792026571086021092
20281475 54 18341327778127043761
20621476 21 17346327019683564423
20765182 33 11743302565794250791
20871999 31 18113056034802135811
22765269 38 14562531820697722230
22950370 63 18201442463023251057
23016692 55 18202286918165866653
235170 7 17676760972994189647
2767999 5 12901543550874982799
328317 168 16515410672467673452
351380 180 12035447242016682031
351380 3 17988923379497296031
42 15 12535624968701761552
5207 217 17458633362205858566
5312625 73 18261958560518829196
8217 86 18188496895002218139

>  <PUBCHEM_SHAPE_MULTIPOLES>
271.38
13.5
1.7
1.46
6.94
0.22
-0.12
6.04
-6.22
0.95
0.17
-1.57
-0.22
-0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.024

>  <PUBCHEM_SHAPE_VOLUME>
178.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
