519764
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
    0.4228   -0.1788   -0.2621 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0943   -1.6492    0.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9388    0.5269    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296   -1.8277    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    0.2350    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085   -0.0643   -1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -2.2915   -1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   -1.2007    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    0.5504    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924    0.2877   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473    0.2935    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129    1.0479    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893    1.0832   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768    2.5743   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636    0.6135   -1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    0.3653   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025   -2.1951    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    0.3030    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    1.6117    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -1.4880    2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -2.9061    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441   -0.8228    1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428    0.8192    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470   -0.2306   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -1.6914   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477   -2.4419   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   -3.2845   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423   -1.4239    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794   -1.6805    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262    0.3932   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    0.8044    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428    1.2396    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    1.2751   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745    2.8844    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    2.9159   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921    3.0886    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7782    0.8262   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -0.4574   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    1.1330   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  6  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  1  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  2  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  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 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  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>
519764

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
16
57
64
85
47
10
60
92
62
68
14
70
61
94
77
65
78
38
71
91
35
51
46
69
54
74
28
95
82
81
48
2
3
8
72
21
53
83
18
76
89
58
42
55
87
75
49
84
79
41
90
44
88
33
56
7
20
22
67
73
1
27
19
11
52
59
80
45
86
13
23
9
93
34
37
39
63
6
26
30
32
40
15
50
66
31
24
43
17
36
12
5
29
25
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.15
11 -0.29
12 -0.3
13 -0.28
14 0.14
15 0.14
24 0.15
30 0.15
31 0.15
32 0.15
33 0.15
5 0.14
6 -0.29
8 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 hydrophobe
3 13 14 15 hydrophobe
4 2 4 8 11 hydrophobe
6 1 3 5 6 9 10 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>
0007EE5400000040

>  <PUBCHEM_MMFF94_ENERGY>
30.4377

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.319

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 11167949086873424512
11615756 56 18343580750356452977
12077114 3 18341331188431270690
12138202 97 17988362667147904854
124424 183 18202284714916235058
12500047 106 18341891939688665890
13296909 8 18042124408989756243
13464514 151 17910405991136661809
13538477 17 17822572814779910106
13764800 53 18261126153339461481
14251764 30 12031500068694158005
15276787 5 14490476352911231077
15775835 57 18411976940830193961
15852999 172 18336833004763233939
16945 1 18116735068911549970
17357990 137 17241350030429971054
18186145 218 17988098702710512540
19868273 293 18342453785350169506
200 152 14117522060261675084
20112054 60 18409454703968826089
20233049 118 18335137592240564144
20645476 183 17894347812886461299
21524375 3 18336541634149938955
21639500 275 16128373817904879112
21947302 44 18192153698671514387
22959321 8 18060419101491740017
23402539 116 18335135449315451999
23402655 69 15913061880054197753
23526113 38 17703796898858540610
23557571 272 18270403905543075155
23559900 14 18059870458960540150
25 1 18057616377643683225
2748010 2 18127157253816373310
305870 269 18187364277186198003
328317 168 18412536618198091917
4175511 318 18201443644123517488
6992083 37 16805889592542080390
81228 2 17769092693854655443
83771 10 9511456736500972621

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
6.74
2.14
1.38
1.64
0.28
0.14
-4.25
0.48
-1.7
0.13
0.19
0.34
0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
608.023

>  <PUBCHEM_SHAPE_VOLUME>
183.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
