10586
 OpenBabel05082101303D

 42 42  0  0  1  0  0  0  0  0999 V2000
   -1.7084    1.5472   -1.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    0.7068   -0.0875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0880    1.6410   -0.0940 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8496    0.7552    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    1.0578   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933    1.2071    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287   -0.2225    1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    3.0863    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -0.2146    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    0.3805   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -0.1881    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -0.9111    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308   -1.2495    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335   -2.1674   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -3.2057    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121   -2.2229   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -0.2983   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152    0.5244    2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657    1.7529    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111    2.1246   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436    0.7701   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844    1.3065    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402    1.9075    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597   -1.2400    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    0.0304    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051    3.7371    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    3.2681    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509    3.4755   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501    0.3823   -1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793   -0.1921   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -0.3843    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    0.6100   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394   -1.9630    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -0.4392    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -0.8799   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -1.3013    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   -3.0659   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544   -3.1500    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764   -4.2114   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -1.7930   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601   -3.2667   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -1.7229   -2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  6  0  0  0
  3  1  1  6  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10586

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
17
99
114
56
32
81
121
29
74
122
107
33
123
43
110
2
103
101
116
80
118
87
14
79
108
59
52
24
120
77
82
111
124
57
41
67
119
83
90
73
40
105
38
10
85
50
71
46
113
104
11
21
39
75
117
70
15
106
3
86
66
35
44
109
49
9
93
36
69
48
62
84
19
54
42
76
60
30
51
68
88
27
25
72
22
53
112
4
47
31
28
65
98
115
13
61
92
20
78
34
6
94
26
7
63
64
37
1
89
8
45
100
5
23
91
55
16
95
12
102
18
97
58
96

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.29
11 0.14
12 0.14
13 -0.29
14 -0.28
15 0.14
16 0.14
29 0.15
3 0.28
32 0.4
36 0.15
5 0.14
7 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 14 15 16 hydrophobe
6 2 4 5 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0000295A00000072

>  <PUBCHEM_MMFF94_ENERGY>
43.9121

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18334846199830588179
11578080 2 17824800446760692316
12202030 40 17202227212170100622
12423570 1 12184966693152501633
12553582 1 18194974156276265990
14251711 518 17905059392487345579
14817 1 13459632357146908445
15001771 113 17978514461667289683
15207287 21 17846495898514182037
15375462 175 18194430851239135844
15881359 60 18115293493588300063
16752209 62 18334846200073181423
16945 1 18045527251448977865
20645476 183 17752234874234475519
20871998 184 18335709277877630705
20905425 154 18053114921289824583
21731516 1 18191870238945191834
232386 152 18339933722111141910
23419403 2 16909980431848383585
23559900 14 18129659691838771346
257057 1 17981878949952571935
34934 24 18192446374564568317
465052 167 17826544281609483227
568465 68 16773526554800709086
6338986 31 18054782059842312087
7364860 26 17259343795821870491
81228 2 18268700770078181635
90525 40 18188495648986526210

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.54
3.16
1.35
4
0.69
0.14
1.54
-0.16
-1.98
0.46
-0.11
-0.08
-0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
639.53

>  <PUBCHEM_SHAPE_VOLUME>
192.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
