12198
 OpenBabel05082101303D

 23 22  0  0  1  0  0  0  0  0999 V2000
    1.5822    0.1146   -0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -0.7473   -0.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454    0.8002    1.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738    1.4958   -0.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -0.2261    0.0111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7211   -0.4284   -1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -1.4892    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668    0.3519    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209    0.3172   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203   -0.0219   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576   -0.1668    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964    0.5933    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252    0.4480   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -1.2641   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522   -1.3403    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -1.8368    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993   -2.2964    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156    0.5825   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010   -1.0863   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7855    0.1713    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839   -0.7049    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -0.8113    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5783    0.6908    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12198

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
35
11
136
62
122
61
79
125
94
113
114
60
49
91
7
64
13
46
106
39
127
52
99
37
63
109
101
81
44
33
29
105
112
36
51
53
102
38
22
111
58
116
34
1
66
131
4
5
30
80
56
43
12
10
133
137
48
40
126
67
104
84
21
95
14
82
121
25
92
18
57
6
31
119
72
17
108
16
45
107
78
65
50
76
3
23
15
73
26
128
24
83
47
135
68
103
130
93
115
129
27
132
71
100
85
55
117
19
98
42
88
123
90
96
97
70
110
120
124
41
77
59
54
86
118
89
32
87
20
28
8
74
69
9
75
134

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.06
11 0.06
2 -0.43
3 -0.57
4 -0.57
5 0.28
6 0.28
8 0.66
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00002FA60000000B

>  <PUBCHEM_MMFF94_ENERGY>
16.7494

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16370727028095163526
10857977 72 18113901572086729061
11062470 55 10231756673502017942
11401426 45 12895352162270566046
12932764 1 18272360971219758582
14128692 85 9511166478237098351
14325111 11 18187365419747400478
14390081 3 18272363166127368801
15775835 57 18413390916967731001
177051 138 13912316872022037160
18186145 218 17418093221854802246
20279233 1 11241969278305836008
20281407 28 13623531251125182117
20653085 51 17988646353932331762
21028194 46 18342178864345710063
21119208 17 14045749205022356792
21293036 1 12967128323991240935
22485316 2 14056716868201320809
23235685 24 18040151829527033846
23402539 116 16200148759802347337

>  <PUBCHEM_SHAPE_MULTIPOLES>
202.9
6.71
1.11
1
0.42
0.17
0.07
-1.12
0.77
0.29
0.15
-0.33
-0.01
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
383.49

>  <PUBCHEM_SHAPE_VOLUME>
125.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
