62240
 OpenBabel05082101303D

 39 39  0  0  1  0  0  0  0  0999 V2000
    1.0784    1.2106   -0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    1.2394    1.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -0.5521    0.1989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5438    0.0349   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -0.2042   -0.8099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3106   -2.0718    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -0.8451   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -2.7000    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -2.3522   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -0.2149    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874    1.5603   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -0.5662   -1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094    0.3719    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    1.8055    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800    3.2841    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -0.1659    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -0.5455   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -2.5664   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231   -2.3300    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -0.4443    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -0.6363   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -3.7887    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224   -2.3494    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772   -2.7675    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -2.8203   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -1.2905    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    0.1727    1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    2.0237   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    2.0475    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    1.8619   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411   -0.0465   -1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438   -1.6196   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108   -0.4653   -2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987    0.0461   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219    0.0331    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    1.4639    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862    3.6917   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637    3.4894   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    3.7717    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  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  6  1  0  0  0  0
  3 16  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  6  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62240

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
14 0.66
15 0.06
2 -0.57
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0000F3200000002D

>  <PUBCHEM_MMFF94_ENERGY>
53.4303

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 18194386797722767743
104564 63 17548139926535106740
108231 29 18263652762019204778
12423570 1 13299933708918414488
13132413 78 18198065781083644416
13140716 1 18264208199942560450
14817 1 12936898110821217190
15001771 113 17614010590255863382
15076042 46 17473248255799331000
15490181 8 18051966210679264814
15775835 57 18130230444808649009
15852999 172 17830986367844626271
16945 1 18411129247224325510
17357990 137 17345216431682862569
17841504 4 18264775367838650867
21041028 32 18195252109110534825
21296965 67 18124598574336489462
21501502 16 18196372747814392934
21524375 3 18057040439582843829
2255824 54 18412830200376295623
22892500 29 18335702694315121853
2334 1 17904766922399495486
23419403 2 14863061174999060898
23598291 2 18060695070346738311
2748010 2 18122329195268920228
305870 269 18340484577151970441
31174 14 18408328765755203635
3250762 1 17979375362313813966
3312278 4 17757559546975876030
5255222 1 18260835899043656111
53812653 166 18410016545889191882
568465 68 18042990716773227466
7364860 26 18412548699582249763
81228 2 17256514224217363082

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.08
3.18
1.12
3.86
1.33
0.14
-0.41
-0.47
-2.76
-0.57
0.23
-0.07
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
590.677

>  <PUBCHEM_SHAPE_VOLUME>
174.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
