10396
 OpenBabel05082101303D

 54 54  0  0  1  0  0  0  0  0999 V2000
   -1.7536    1.8815    0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    3.6622    1.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576    1.1143   -0.7660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1616    0.6205   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    0.1257    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -1.0262    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -2.2715    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -3.3966    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    2.0660   -1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -3.0711    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -2.7283   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723   -2.4444    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -2.1337   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    2.8787   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696   -1.8193   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144   -0.6020    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360    2.8914    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332    0.7228   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    1.8839    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013    1.6461    1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    0.2742   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -0.1347   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724    1.4492   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8652   -0.2099   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900    0.9471    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640   -1.2960    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   -0.6824    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320   -2.0286   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901   -2.6514   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714   -3.6919    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105   -4.2747    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178    2.7313   -2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.5531   -2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668   -3.9468    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -2.2541    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   -3.5639   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -1.8531   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.5975    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -3.3083    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510   -1.3040   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -3.0011   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501    2.3873   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289    3.8910   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940   -1.6618   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -2.6971   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -0.8357    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   -0.4823    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    0.9765   -1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.6148   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    2.0355    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    2.8029    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    0.8486    2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    2.5548    2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    1.3916    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  1  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10396

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
14 0.06
17 0.66
2 -0.57
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 20 hydrophobe
5 1 3 9 14 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000289C00000038

>  <PUBCHEM_MMFF94_ENERGY>
7.6754

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11112241 14 17630307856714405345
12038231 1 18049164367299516742
12100795 323 17981876759919963328
13122387 1 17328301347000675430
13402501 40 18412544340485908458
14081887 123 18408602543786938854
14123250 116 17836367042912174743
14363568 33 17326924144431058274
17093844 170 18410290324442757264
20765182 40 18339355383917795944
21315764 21 16023105101451360612
3524813 1 18271528697142763674

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
7.41
5.25
1.41
4.39
0
0.02
-1.35
0.38
-1.1
0.62
0.28
0.69
1.97

>  <PUBCHEM_SHAPE_SELFOVERLAP>
758.665

>  <PUBCHEM_SHAPE_VOLUME>
247.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
