3019960
 OpenBabel05082101313D

 31 31  0  0  1  0  0  0  0  0999 V2000
   -0.4401    1.4430    1.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -0.7928    0.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5209    0.6817    0.8031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2948   -1.2322   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    1.1834   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -0.0359   -1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -1.0226   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -0.6146    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -0.8776    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -0.1176   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979    1.3853   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371   -1.3465    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    0.7595    1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059   -1.4300    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582   -2.1421   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    1.5981   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    1.9870   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284   -0.1792   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040    0.0873   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828   -0.4679   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -2.0849   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    0.4205    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -1.2098    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746   -0.5879    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -1.9511    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    2.3711    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054   -0.3441   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -0.4497   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7704    1.7029   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252    1.9059   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351    1.7195    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  1  0  0  0
  3  5  1  0  0  0  0
  3 13  1  1  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3019960

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
26 0.4
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 11 hydrophobe
4 7 8 9 10 hydrophobe
5 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
002E14B800000051

>  <PUBCHEM_MMFF94_ENERGY>
21.8572

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17989200430372763998
12932764 1 17385732369814344226
13024252 1 12757158986877086211
14390081 3 17675923213773809070
15775835 57 18041288703048983284
16945 1 18336814326003003339
17775402 16 18410007779739790292
20201158 50 13830127269902533028
20645464 45 14056721223113653122
20653085 51 17823133424071152503
20711985 344 17131272329289063985
21028194 46 17822018631118737210
22802520 49 17273991154856673334
23552423 10 18266739086663041995
23557571 272 17704065218397948546
2748010 2 17043718587615077163
305870 269 17095514119984626674
3248919 1 18341895160639974202
369184 2 16298107562230256851
5084963 1 18336539435037188170
63268167 104 18041003916852856180
8030462 33 18201999885238003530

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.78
1.51
1.23
2.38
0.27
0.11
0.52
-1.63
0.14
0.03
-0.26
0.22
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
423.331

>  <PUBCHEM_SHAPE_VOLUME>
136

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
