61840
 OpenBabel05082101303D

 32 31  0  0  1  0  0  0  0  0999 V2000
    3.1745    0.3063   -1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    0.7864    0.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -0.5516   -0.1611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5117   -0.6337    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -1.3704    0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    0.8978   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650   -0.0238   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -1.3710   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581   -0.1800    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511    1.7241    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698    0.4078   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447    0.0079   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984   -1.0079   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -0.1699    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -1.6925    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -1.0061    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -2.4109    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795    1.0121   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    1.4106   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842    1.0474   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682   -0.4756   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -1.8541   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -1.9684    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2631   -1.2446    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735    0.3009    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    2.6489    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288    2.0195    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.2052    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175    1.4806   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2069   -0.0784   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1396    0.2673   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    1.2011   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  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  6  1  0  0  0  0
  3 13  1  6  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  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 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61840

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
12 0.66
2 -0.57
32 0.5
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000F19000000056

>  <PUBCHEM_MMFF94_ENERGY>
23.5341

>  <PUBCHEM_FEATURE_SELFOVERLAP>
52.388

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17989208131423186087
10980938 120 18409165485145014291
11062470 55 18413670205959127131
11471102 20 18410289203266226391
12932764 1 18340757200601854799
14251717 144 18412541003143461999
14993402 34 17917714603966814567
16945 1 18409458006919749280
17834072 33 18342451569843351279
18186145 218 18131072645151281211
20606313 2 18413105073898510465
20645477 70 18336543803330645199
20820808 20 17894635876464147530
23402655 69 18410288087023109621
3060560 45 17846498127639378966
4047638 21 16008753506469256495
449060 62 18261115153485201934
522135 26 18412261710036446567
53812653 166 18337104661154341555

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.8
1.38
0.96
9.22
0.13
0.11
0.56
1.51
-0.79
-0.32
-0.42
0.16
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.634

>  <PUBCHEM_SHAPE_VOLUME>
148.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
