1714993
 OpenBabel05082101313D

 36 36  0  0  1  0  0  0  0  0999 V2000
   -1.5158    0.3244    0.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    2.4760    0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -1.0788    0.6363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5510   -1.6354   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -1.2907    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -1.3505    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    0.1539    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -0.4756   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579    0.4354    1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455    0.8116   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -0.0802    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538    1.2823    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    0.4799   -0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376   -0.0520   -1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247   -1.5750    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -2.7185   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206   -1.2075   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481   -0.9608    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -2.3519   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -1.8286    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725   -1.8163   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    0.6755   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    0.6298    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206   -0.2496   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -1.0812   -2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -0.0138    2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    1.5186    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585    1.6076   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    0.7016   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817   -1.1757    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    0.2032    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    1.5745   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    0.2024   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8478    0.2269   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055   -1.1434   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    0.3607   -2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  1  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  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 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  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
M  END
>  <PUBCHEM_COMPOUND_CID>
1714993

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
93
23
18
83
15
79
14
87
28
95
33
13
77
59
62
78
5
36
60
53
9
22
94
27
39
96
2
20
58
85
82
54
97
6
34
68
56
49
80
25
3
63
88
7
73
35
38
29
45
42
51
89
84
65
12
90
31
10
41
11
86
48
4
70
55
24
32
40
17
50
16
44
81
57
21
19
26
66
69
8
92
52
67
30
74
64
47
75
91
37
46
76
43
71
72

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
12 0.66
2 -0.57
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
001A2B310000005D

>  <PUBCHEM_MMFF94_ENERGY>
24.764

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.385

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18259979375343651788
11137873 295 16702030746732404244
11206711 2 18342448240563117305
12186901 62 18407763646389883566
12382932 28 7781517048575336800
12932764 1 17988637502078932146
14123260 362 17168152243076736334
15239191 94 14476961211801313766
15775835 57 17385439916848282724
16945 1 18339908398947197491
18186145 218 17917993875925943938
20112054 60 18411691102182658512
20325693 3 18339936947452252636
20645476 183 17749387113359606170
20711983 171 18187365407110346966
20828058 34 18336254700058883035
20871999 31 18342186574439922732
21061003 4 18269837682892931995
21501502 16 18266731377275607259
22959321 60 13334743453128216884
23048698 100 16660635259222957130
23526113 38 17489584615118922162
23557571 272 18337965579007323247
27216 239 13767933441711059500
9882013 296 11459008506253402182

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.71
1.7
1.36
8.41
0.43
-0.27
0.56
-3.47
-1.51
0.18
0.7
0.15
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
532.373

>  <PUBCHEM_SHAPE_VOLUME>
166.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
