6432008
 OpenBabel05082101313D

 36 36  0  0  1  0  0  0  0  0999 V2000
   -1.2151   -2.3046    1.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    1.0095   -0.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529   -0.8452    0.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    0.2549   -0.6207 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1504   -0.3303    0.7299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5576   -0.0390   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -1.4178   -1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -1.4552    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   -0.3919   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255    0.6696    1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149    1.2099    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514   -0.1371   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    0.6280    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084    1.1643    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082    1.3886    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2795    0.5961   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755    1.3364   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -0.7521    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -0.0431   -2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    0.7219   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081   -2.2133   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -1.5323   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767   -0.0200   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080   -1.4791   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    1.5035    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    0.1911    2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    2.1360    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786   -0.2916    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197    0.9080    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    2.2589    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2748   -0.4984   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    0.9194   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546    0.9493   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245    2.3136   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5789    0.6126    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858    1.5722    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  1  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  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6432008

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.14
11 -0.29
12 0.66
13 -0.29
14 0.14
15 0.28
2 -0.43
27 0.15
28 0.15
3 -0.57
5 0.06
7 0.06
8 0.45
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 16 hydrophobe
1 3 acceptor
5 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
006225080000002B

>  <PUBCHEM_MMFF94_ENERGY>
27.4802

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 15647053742127988485
12119455 92 17603580799121941703
12138202 97 18060706095322246815
13024252 1 13768196237880436806
13583140 156 18114468949835006361
13675066 3 16950288398756797928
13764800 53 17917725620821510520
15061688 2 18409452449216510177
15852999 172 18268730353918677527
16945 1 18060146409802277251
18186145 218 18269851821434698725
18511873 20 13912620363233436261
200 152 12751239194687482092
20112054 13 17458341939974153212
21330990 113 12973879261172240273
23227448 37 18266463289817712908
23402539 116 17774717563281786933
23559900 14 18271815605585198494
265663 24 18200590298303647135
328317 168 17846499235825395220
3323516 105 15195274314169166121
633830 44 18199479761684758837
69090 78 18410012121835305220

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
7.6
1.65
1.45
3.35
0.2
-0.11
-3.81
2.11
-0.31
-0.3
-0.54
0.35
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
621.186

>  <PUBCHEM_SHAPE_VOLUME>
186

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
