22235151
 OpenBabel05082101323D

 33 33  0  0  1  0  0  0  0  0999 V2000
    1.8222   -1.2651   -0.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461    0.5420    0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    1.8063   -0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931   -0.5421    0.3460 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8578   -2.2242   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -1.5269   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    1.6691   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    0.0739   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    2.5489    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -1.0340    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -1.3710   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   -0.3856    1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -0.7224   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643   -0.2298    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094    2.6610   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -1.1956    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -2.9441   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019   -2.7999    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008    1.3551   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    2.2636    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794    0.5564   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498   -0.7320   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190    0.7707    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    2.8621    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564    3.4374   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220   -1.1674    2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -1.7476   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548   -0.0059    2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080   -0.6007   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    0.2728    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384    2.0807   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330    3.4049   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    3.1648    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22235151

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.28
2 -0.56
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.56
30 0.15
4 0.56
5 0.42
6 -0.14
7 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 6 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0153480F0000003A

>  <PUBCHEM_MMFF94_ENERGY>
49.1697

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.339

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18337115579251559516
12423570 1 9266145608056718555
14251711 518 18193833747837898715
14251745 187 18338505331594250880
144361 1 18198894817061260235
15775835 57 18130794455381563691
15881359 60 18341601595119075633
16945 1 18410005541956282067
17775402 16 15603131967518428998
21130352 189 18335982085800027672
22802520 49 17908994205332329574
2334 1 17834676376301902070
23419403 2 15009420526457420355
2748010 2 18124600777728390054
430814 3 16901079962151224793
63268167 104 18196652015056457808
66348 1 17834675280869087244

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
4.29
2.81
1.1
1.94
1.87
0.18
-0.21
-0.05
-0.23
-0.6
-0.57
-0.27
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
582.476

>  <PUBCHEM_SHAPE_VOLUME>
171.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
