112491
 OpenBabel05082101313D

 32 31  0  0  1  0  0  0  0  0999 V2000
    3.2997    0.9508   -0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508    1.2609   -0.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857    0.0032    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001    0.6785   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   -0.2417    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    0.4497    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.4544    0.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5946   -0.5132    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678   -1.1538   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -1.6491   -0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434    0.3144    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866    0.3548   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867    1.5524    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    1.0846   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -0.6291    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -1.0962   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710    1.2972    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    0.8871   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -0.7985    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664   -1.1743    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -1.1152    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    0.3171    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461   -0.7831   -2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -1.8744   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756   -1.7565   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685   -2.3623   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -2.1915   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389   -1.3352   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174   -0.0681    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384   -0.3818   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   -0.0173    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922    1.1617   -0.5237 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 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  1  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  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
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112491

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
19
109
60
80
105
68
72
104
92
50
108
74
73
38
91
99
34
49
43
55
63
8
32
97
66
89
102
31
83
5
103
85
96
21
57
18
59
24
53
100
93
42
65
70
6
46
94
67
7
29
101
69
95
90
39
48
11
84
86
107
17
13
35
98
25
71
27
47
37
41
110
81
16
88
12
78
2
56
45
4
58
10
76
79
30
87
61
14
62
15
44
77
64
52
54
23
9
28
75
82
33
51
22
1
106
40
26
36
3
20

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
11 0.45
12 0.28
2 -0.57
29 0.06
3 0.28
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_CONFORMER_ID>
0001B76B0000003C

>  <PUBCHEM_MMFF94_ENERGY>
34.8714

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.38

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18187366536249019328
12500047 106 18131066047881281895
12932764 1 18040708177983767873
14123238 8 13767930134580895176
14325111 11 18411139151534928507
15375358 24 18343021094547631727
15775835 57 18040434395130136163
17834076 25 17775288257409175321
18186145 218 15502371197209051867
190213 19 17632864139401472992
200 152 15267342911976499403
20279233 1 17918274255359024071
20281407 28 17775286075323124451
20645477 56 18411700976745163833
20645477 70 18059299751157342710
20871999 31 18342170111893567927
21119208 17 18341898493223099700
22169311 21 17847055588840892743
22485316 2 18413388735129723206
23402539 116 18334852840398504652
23402655 69 18410015424944951684
23559900 14 18131072615271295302
3248919 1 17989208135728534083
58051976 378 18060706078453490612

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
9.04
1.23
0.95
1.56
0.33
0.22
-1.36
-0.85
0.64
-0.27
-0.5
0.14
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
436.89

>  <PUBCHEM_SHAPE_VOLUME>
148.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
