41570
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.3984    2.0579    0.8730 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749   -0.1350   -0.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148    1.5143    0.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323   -1.2617   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -0.4316    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -1.1499   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778   -2.7285   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330    1.0489    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    0.9554    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943    0.8055   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    0.0818    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779   -0.5704    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130    1.4177   -2.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -1.6045    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976   -0.8935   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.7012    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -0.7320    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -1.8835   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842   -1.3344   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133   -0.1690   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -3.3275   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -3.1553    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -2.8295    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -0.0654    2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236    2.4913   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    1.2795   -2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247    0.9735   -2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864   -1.2444    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   -2.5048    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108   -1.8835    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  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 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
41570

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.2
10 -0.04
11 -0.15
12 -0.04
13 0.18
14 0.18
2 -0.28
24 0.15
3 -0.57
5 0.06
8 0.65
9 0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_CONFORMER_ID>
0000A2620000004D

>  <PUBCHEM_MMFF94_ENERGY>
21.7515

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
13299463 15 18041570113521932982
14251717 144 18197776802925791699
14817 1 17338755597941693101
15276787 5 12463010948829051750
16945 1 18127684040329570705
19766037 51 18340502083428158438
19837323 101 15866340229259955997
20201158 50 18337665330485526698
20344682 1 17970061360269749696
20645476 183 17114979607354548356
20645477 70 18131062736667095383
20711985 344 17530963527948724781
21061003 4 18272085002464994192
22445834 79 17845942934634043489
22713034 7 17988062478718889871
22802520 49 18042676213503180965
23557571 272 17676761050234846845
2748010 2 18340473509147862144
44249140 249 18333731286545066764
598444 67 16474625113137168351
81228 2 17603585188847991869

>  <PUBCHEM_SHAPE_MULTIPOLES>
280.22
4.82
2.43
1.45
0.09
0.61
0.69
2.3
0.03
0.89
-0.08
-0.53
-0.58
1.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
551.592

>  <PUBCHEM_SHAPE_VOLUME>
171

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
