11528583
 OpenBabel05082101313D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.4457   -2.1694    0.5553 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    1.0892    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855    0.6609    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    1.5903   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.4912    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.0594   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811   -0.9421    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330    1.0081   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0393   -2.0652   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674    0.1496   -1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287    0.9168    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207   -0.8234   -1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818   -0.0564    1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -0.9265    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    0.2304    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    1.8826    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460    1.5151    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    0.3507    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    2.4172   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264    0.7968   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -1.3362    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117   -0.1892   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356    2.3959   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837    2.9485   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -1.2845    1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589   -0.0969    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278   -1.7431   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -2.9378   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783   -2.3748   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    0.2206   -2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928    1.5919    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -1.4907   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662   -0.1205    2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5203   -2.7227   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  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  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 27  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
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11528583

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
11
54
36
23
21
78
62
25
30
41
70
65
24
7
89
31
46
66
27
38
48
75
20
68
79
16
4
28
8
10
71
57
19
42
53
18
2
32
64
83
60
13
5
43
58
26
14
77
33
69
49
15
67
86
22
3
72
34
87
84
82
50
37
17
9
40
76
44
47
73
12
85
81
39
56
51
6
52
35
80
88
61
29
45
59
74
63

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.1
30 0.15
31 0.15
32 0.15
33 0.15
34 0.18
6 0.14
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 9 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 hydrophobe
6 8 10 11 12 13 14 rings

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00AFE9870000000B

>  <PUBCHEM_MMFF94_ENERGY>
19.4109

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.31

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17022899055891804452
10498660 4 10737282446203995510
10968037 57 18410015442124983283
11046707 91 18410573951224248984
11127187 94 17313094250853593453
11543360 7 14201400482303364048
12006461 19 18412545431217567754
12633257 1 15985107461052904083
13533116 47 18198343055962096059
14123255 352 9151165455292753674
14123255 52 9871478616207615195
1420 369 18411419544021956402
14251710 61 18410573998310822082
14251731 5 18412546496554313682
14251764 30 17987535753274628214
14252887 29 18264201585803967240
15061688 2 9583520906181323064
15239191 94 18272929410695168110
15775835 57 9439135246877193065
17780758 139 17416962825576520314
1798214 55 10663827394319588466
193927 3 18188214311623102555
19766037 51 17748832933502173072
19782 4 10519990356915736618
19784866 240 18335424599324783055
20112054 13 11384117457364737666
20281475 54 18410298012418496628
20388580 30 17967819391894518876
20645477 56 8718536281204951220
20645477 70 17752196447446791111
20671657 53 17458614644823272436
20871999 31 16443063889354148053
212916 134 13614529566682432399
21618674 25 12031524189303525975
21713013 43 17676200286282518894
22620623 9 17386549328792355823
22926399 37 11097848593030485519
23403322 49 18187641379991540282
23500284 214 11384115262583779616
23503958 8 18272375264891967146
270888 7 9799696986719909066
27216 239 11599710809693400455
328317 168 9655575193010037195
4028521 119 10665225943087663286
4072396 5 17417266445715715163
4463277 69 18116990186159157831
474 4 9079113371391775018
5207 123 18334572495109300455
5352402 22 17917435306923807246
59027123 10 13984932966875686562
7062679 13 18336263453772535778
90316 7 16558751251997640241
9981440 41 9006764368371398340

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.96
9.56
2.23
1.27
8
0.4
0.09
9.06
-0.66
0.25
0.27
-0.45
-0.11
0.86

>  <PUBCHEM_SHAPE_SELFOVERLAP>
565.416

>  <PUBCHEM_SHAPE_VOLUME>
175.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
