81045
 OpenBabel05082101303D

 47 46  0  0  0  0  0  0  0  0999 V2000
   -1.8156    0.1939    0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944   -1.7642   -0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739   -0.2688   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    0.5274    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279    0.6101    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -0.3997    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302   -0.1835   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    0.3665    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5438   -0.3353   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    0.7335   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094    0.4073    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7591    0.5962   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -0.5581    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0952   -0.1475   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686   -0.5435    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477   -0.0535   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2665    0.8196   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -0.9891    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682   -0.8526   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624    1.1026    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    1.2471   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5713    1.3428   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6404    1.1798    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -0.9940   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   -1.1132    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9450   -0.7137   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730   -0.9431    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725    1.0672   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    0.9316    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5754   -0.9712   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6131   -1.0043    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244    1.4796   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257    1.2786    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315    1.0976   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    1.0311    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6959    1.2512   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7211    1.2469    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800   -1.2332    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477   -1.1490   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1915   -0.7604    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1293   -0.8272   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5185   -0.5877   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5185   -0.7856    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3060    0.6215   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2769    1.4972    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2147    1.4219   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2122    0.2687   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  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  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81045

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
61
1
78
7
96
112
27
93
111
42
75
72
73
36
48
21
50
70
25
5
34
107
97
4
43
80
57
54
94
100
103
82
108
113
12
13
71
23
63
49
41
3
83
31
89
132
20
58
92
76
52
74
120
102
37
84
106
56
8
109
91
44
17
124
125
131
28
66
98
59
122
26
87
116
18
53
123
11
114
29
30
121
99
32
86
105
79
127
47
62
51
33
119
77
35
38
128
46
10
45
55
14
19
6
65
39
69
126
118
90
16
64
104
9
85
40
67
68
24
117
115
133
88
95
15
101
129
22
60
130
110
81

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.28
15 0.66
2 -0.57
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 16 hydrophobe
1 17 hydrophobe
1 2 acceptor
4 9 11 12 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
00013C9500000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.6357

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 12829209979212579052
11315181 36 17346884480853260899
12091667 2 18413671327193563211
14123256 10 17561365080122306037
14251764 18 18260544515461024290
14251764 46 18410012134720213621
15510794 2 18409172112163962163
155225 1 18409729535612584509
15690457 1 9151172043355860913
17834076 25 18272933830369431498
18335252 98 11241962677484349768
20621476 8 18411698785552018901
21150785 3 15626224615204839076
22224240 67 14345794963338698473
232437 2 18408323285261116690
23521765 1 18341895194640659136
23581129 1 18409449184756255780
28498 318 18342740698388356318
335352 9 18341612641632588100
33684 2 18410855460133443048
4325135 7 17775284963074411261
59567204 34 18270681966612350505
59682541 35 10953462933583872300
67123 10 18410855473013063693
8209 1 18272370875451214345

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
32.58
0.96
0.61
2.24
0.17
0
-7.21
1.59
-0.26
0
0.02
-0.01
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
613.929

>  <PUBCHEM_SHAPE_VOLUME>
216.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
