163588
 OpenBabel05082101313D

 38 37  0  0  1  0  0  0  0  0999 V2000
   -0.4693    1.1781    0.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    2.9212   -0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    0.4934   -0.9585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8144   -0.6297   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162    1.6416   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    0.8003    0.4203 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6757   -0.4499   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -1.3948    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824   -0.1042   -1.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211   -1.4528   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    1.7741    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    0.4347    1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932   -2.5426    1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -2.6693   -1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208    0.9167   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175   -0.2017    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907   -1.3329   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214    2.0436    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    2.4568   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    1.3165    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -0.9685   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -0.1595   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -0.7634    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -1.8720    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -0.8154   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359    0.6872   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -0.6481   -2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -0.9716   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -1.8008    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -0.0409    2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    1.3306    2.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -0.2458    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955   -2.1728    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225   -3.2543    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -3.0826    2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -3.1910   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.3800   -2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -3.3722   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  6  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  6  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  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
M  END
>  <PUBCHEM_COMPOUND_CID>
163588

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
80
542
122
491
809
81
537
457
672
414
313
444
503
144
392
475
509
490
131
733
334
94
857
72
216
41
162
487
37
123
602
493
550
308
135
117
406
767
773
7
566
6
346
551
610
40
321
2
278
138
71
743
300
894
613
510
277
738
126
121
39
345
788
1
134
254
349
916
796
185
368
63
764
87
293
382
86
38
29
24
454
645
819
481
299
17
141
466
683
260
886
837
31
594
384
25
324
271
402
931
59
893
184
890
151
42
265
19
511
188
9
694
256
85
69
485
758
879
16
238
14
34
325
524
730
604
512
601
249
115
11
32
415
173
269
705
15
606
33
563
78
560
270
96
55
279
338
687
673
845
535
4
73

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
5 0.28
6 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00027F040000021E

>  <PUBCHEM_MMFF94_ENERGY>
25.2485

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
14004458 79 15866849539931554551
14251745 187 18126836097995511082
14817 1 16882123179234699255
15207287 21 17833783409456211953
15415430 2 18121500159085498282
15775835 57 17059767957040334413
16945 1 18057862801281878693
17990270 104 18337948008095187161
19766037 51 18337973249565446358
20201158 50 18337380660227097611
20511035 2 18060144219279629861
20645477 70 17975969084070860983
20711983 138 18340489980305172843
20711985 344 17979059497275462392
20724930 14 17760659461054324691
20871999 31 18191589657337633404
21160774 45 16753797192671016781
22713034 7 17838041972852075911
22721475 48 18408604798612782795
22802520 49 18341895126127092842
232386 152 17677590060611470706
2748010 2 18341323414429636732
568465 68 17984695881557504768
576247 118 18267889240376500270
598444 67 18193286195637476775
81228 2 18053088537258402016
8809292 202 18052544266228221902

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.44
3
1.59
0.47
0.29
-0.06
2.7
0.24
0.56
-0.25
-0.1
0.56
1.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.441

>  <PUBCHEM_SHAPE_VOLUME>
174.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
