99818
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -0.4681   -1.4218    0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    0.0176   -0.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130    1.5096    0.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -0.1376    0.4391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7390    0.9577   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -0.0728    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -1.2390    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    1.1513   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292    0.8850   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091   -1.1794    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    1.2108   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240    0.0454   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595   -1.1097   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740   -0.6170    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -0.0351    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    1.9699   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556    0.8825   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812   -2.2039    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    2.0907   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -2.0860    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    2.1650   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791   -1.9336    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982    0.0922   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -1.6903   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761   -1.7585    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2790   -1.4320    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998   -0.2957    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258    0.2141    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  1  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
99818

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 0.28
18 0.15
19 0.15
2 -0.43
20 0.15
21 0.15
22 0.4
23 0.15
3 -0.57
4 0.42
5 0.06
6 -0.14
7 -0.15
8 -0.15
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 3 acceptor
6 6 7 8 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
000185EA0000006E

>  <PUBCHEM_MMFF94_ENERGY>
45.8501

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18407761430139065078
124424 183 9727636111431799375
12932764 1 17060326431558614573
13380535 76 18334574668257296186
14144814 61 18410290289966831376
14325111 11 18410291389320333420
15442244 35 18266739074236647314
15477762 27 18409166597984402270
17834074 16 18409169926014760218
18186145 218 18336827494325162748
18522853 276 18342454854670419288
19050596 39 18412545388088637721
19422 9 18341333314186926516
200 152 18412539929601825255
20279233 1 16225766315514231536
20281475 54 18201995538630944751
20645477 70 18336818702374633887
21267235 1 18410301306674262902
22959321 4 18335137574786056875
23402539 116 18343012302765323405
23402655 69 18409444756829856572
25610 137 18409167735897670933
2871803 45 18187356628113077215
4990 188 18202011997414673500
5104073 3 18410290277129481064
53428517 58 17603586356661955523
57096353 35 18411135878754057676
69090 78 18409164441415278762
77779 3 18411983546310612073

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
8.5
1.52
0.75
2.51
0
0.02
-1.05
0.06
-0.16
-0.06
0.33
0.03
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
552.081

>  <PUBCHEM_SHAPE_VOLUME>
156.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
