23235
 OpenBabel05082101303D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -0.1065   -0.8450    0.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450    0.6966   -1.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421   -0.6351    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644   -0.1275   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -1.4460   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197    0.7049    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -1.9563    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483    1.9725    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992    0.0540   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732    0.1628   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    0.4783   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425   -0.0543    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    0.5808   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    0.0483    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123    0.3660    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825   -1.2502    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    0.2174    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338    0.4665   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   -0.9863   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828   -0.8958   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -2.3251   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9907    0.9788   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4864    0.1145    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -2.5943    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -2.5431   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1926    2.6216    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852    1.7566    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856    2.5338   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    0.6444   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -0.2894    2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    0.8274   -1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945   -0.1159    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    0.4465    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23235

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
7 0.28
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
4 3 4 5 6 hydrophobe
6 10 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
00005AC300000049

>  <PUBCHEM_MMFF94_ENERGY>
39.8406

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17385728001679467333
11552529 35 16951706859478392379
12119455 92 16630522933914281725
12236239 1 18040715878675539336
12500047 106 17846497075393691646
12596602 18 17603874416245959969
12916748 109 18272655658127710483
13760787 5 17313376859580513606
14123255 352 18337387150429441381
14251764 38 17489585684049191481
14252887 29 15285353998976538658
14573314 32 17846785091531396637
15375358 24 17632576088988217758
17844478 74 14635136941329960926
19026448 4 17131551746871145887
20279233 1 17131838711179986318
20645477 56 17775568667397617675
20645477 70 16154247482227044890
20724930 69 18342460335502220043
212916 134 18201145607484174211
23402539 116 17989480831897677733
23402655 69 15051735287128802705
23557571 272 17632300124823839087
23559900 14 17703515449973478118
32948 21 17988650670511620820
4028521 119 17561084683541128641
5104073 3 17458904972012326424
6430166 295 18410572885966877533

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
10.66
1.46
1.17
5.05
0.15
0.01
-4.51
0.69
1.93
0.15
-0.99
-0.11
-0.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
596.072

>  <PUBCHEM_SHAPE_VOLUME>
174.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
