11969488
 OpenBabel05082101313D

 31 31  0  0  1  0  0  0  0  0999 V2000
    0.7756   -0.1472    0.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -2.3761    1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    0.9644    0.4804 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8977    0.8312   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    2.2371    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578   -0.5148   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049   -1.6164   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    2.2735   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -1.4211    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    1.1245    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.1874   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -0.9546   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -0.5879   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783    0.9903    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678    1.6390   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    0.8623   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    2.2997    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    3.1163    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -0.5766   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380   -0.6371   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470   -2.5685   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892   -1.6996   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    3.1985    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    2.3376   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    1.0735    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    0.2456   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693   -1.2549    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666   -1.8220   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290   -1.4403   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849   -0.3086   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817    0.2513    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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 14  1  1  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  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 11  2  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
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11969488

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 -0.29
12 0.14
2 -0.57
25 0.15
26 0.15
3 0.28
7 0.06
8 0.14
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
6 1 3 4 6 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00B6A3D000000043

>  <PUBCHEM_MMFF94_ENERGY>
16.4113

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 18260822743637650837
12423570 1 16396636255437260008
14251711 518 17976267832888720763
14251717 144 18196641003404019207
14817 1 13919007318794150614
15001771 113 18200037226780508817
15757776 16 18410847789564491175
161256 15 18342735230341444717
16945 1 17987801946061041924
18185500 45 17686346365061909688
20645476 183 17326348622839609125
20645477 70 18199455740481286071
20711985 344 17914051993443698469
23211744 25 18336560347285569912
23402539 116 18338791342509762676
23552423 10 18262802865326890469
2748010 2 17475247167659273544
3060560 45 18130783499289517151
353137 74 18335150747508633140
4175511 335 17968365801902632735
7364860 26 17987795340622997225
94968 8 18412546543878036487

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.46
2.48
1.12
5.3
0.43
-0.01
-1.52
1.5
-0.68
-0.58
-0.55
-0.28
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
500.522

>  <PUBCHEM_SHAPE_VOLUME>
152.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
