66768
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.8178   -1.7764    0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    1.3970   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    1.0508    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677    0.1876   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    0.5602    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -0.8955   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -1.0343   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    0.3977   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -0.8600    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496    1.2370    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -0.3622    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225    0.0981   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235    2.1472   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282    1.8866    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    0.3422    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598    1.9662    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991   -0.2348   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    0.5151   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032   -1.7362   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -1.3026    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818   -1.6291    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207   -1.5148   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    0.6534   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744    0.5441    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    2.3164    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299    0.4301    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -1.1836    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3606    0.2969    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228   -0.6661   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    1.0257   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66768

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.29
25 0.15
3 0.14
5 -0.12
7 0.06
8 0.14
9 0.49

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
5 2 3 4 6 11 hydrophobe
5 5 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
7

>  <PUBCHEM_CONFORMER_ID>
000104D000000047

>  <PUBCHEM_MMFF94_ENERGY>
5.4402

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18411697690330005589
12162725 195 8430322341882213511
12251169 10 10015577298856021332
12897270 3 18261107469820267004
13221675 6 18344146990280800423
14251717 144 18341607135959424127
14993402 34 17561361799120648557
15775835 57 18341332279062982583
16945 1 18341602742049371284
17834072 33 17417523747909563381
17844478 74 18259708904051683817
190213 19 17989489636438073153
19422 9 18060426819500478425
20201158 50 18407760326512052091
20281407 28 18413107277417206361
20523700 14 18260267460258933679
20645477 70 18340763763222511319
21501502 16 18191866721630681617
22485316 2 18273492398976228053
23402539 116 16226041223528053470
23402655 69 18412262826564400389
25610 137 18335989734941901781
2748010 2 17763472007924896168
57426455 114 13470684845581990757
58051976 378 18410014372820590540
581208 293 18340198686906518953

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
6.56
1.47
0.87
4
0.11
-0.01
0.57
-0.96
-0.57
0.13
0.16
-0.06
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.542

>  <PUBCHEM_SHAPE_VOLUME>
146.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
