3893
 OpenBabel05082101303D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -3.9625   -2.2496   -0.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -1.2760    1.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    2.2722    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462    2.0008    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    1.2013    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    1.9588   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   -0.1839    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385    1.7120   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -1.2917   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    0.3686   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680   -1.1682    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6377    0.1066   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399   -2.2631   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379   -1.1878    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    2.3073    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    3.2548    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058    1.0883    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    2.8076    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    1.4717    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    1.1992   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    1.1682   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    2.9072   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   -0.1674    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -0.4694    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    1.7245   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900    2.5252   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355   -2.2535    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -1.3294   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662    0.3298    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -0.4454   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -0.2057   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306   -1.1840    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    0.9144    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695    0.0844   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677   -3.2503   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321   -2.2458   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5164   -2.1263   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270   -3.0851   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 38  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 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  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 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  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 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3893

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
655
321
188
540
739
3
659
4
262
49
276
17
638
149
134
509
642
203
775
637
106
14
18
827
339
61
844
668
137
79
37
709
374
119
10
438
123
432
171
841
481
368
415
67
47
265
29
174
183
820
805
313
68
63
247
30
730
671
595
393
213
27
195
2
684
286
829
245
72
439
279
13
44
473
838
543
216
200
757
6
249
92
50
525
794
320
828
52
796
266
376
251
31
373
280
645
306
40
346
611
521
75
735
147
277
597
38
688
221
409
42
26
812
181
741
387
219
717
782
193
550
410
416
678
624
285
242
351
384
489
568
494
557
344
572
256
791

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
12 0.06
14 0.66
2 -0.57
38 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
3 1 2 14 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00000F3500000141

>  <PUBCHEM_MMFF94_ENERGY>
4.9154

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 57 18412825794088152227
117890 22 18411419548622606031
12006461 19 18410007771318582809
122479 349 10087631620187236228
13103583 49 17703803513002740235
13533116 47 18055630862167038315
13740256 8 18413107230520634724
13911882 115 18336543936537500064
14123255 352 9727627298180156322
14251705 54 18340484478510082486
14251710 61 18409728452251749076
14251731 5 18408604768421326678
14252887 29 18263358264670069233
15352361 1 18411979135516570094
193927 3 18409169891886656120
20281475 54 18410294735205741957
20374829 77 18187919556301368825
20603629 256 17987794236768871456
20621476 21 17773887389876427606
20621476 51 17844796187035795423
20645477 70 18265594645803953733
20871998 22 18334853978375551181
20871999 31 17676766461804040700
21354914 76 18339921627314554573
21713013 43 17968372364580915324
221490 88 18409446977718357944
238078 22 18266742385762070352
2838139 119 8142083144041872450
312425 83 14202221744143111515
4416823 128 18410009931523504972
5365585 94 18196099832971799694
5486654 36 18339652139597043729
7062679 13 18335980887599610842
8217 86 18334024895284527598

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.91
2.96
1
3.11
0.19
0.08
-11.39
-0.16
0.39
-0.08
-0.48
0.09
1.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
502.605

>  <PUBCHEM_SHAPE_VOLUME>
175.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
