7655
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.8121    0.1428    0.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    1.8659   -0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866   -0.1696   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.6572    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670    0.5100    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -0.3465    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832    0.7504   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -1.0453   -1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -1.0219    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408   -1.3749   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    0.9617    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -1.0879   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781    1.2486    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    0.2237   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8744    0.4683   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -0.9264    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -1.5336    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    0.8060   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430    1.3756    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7297   -1.6922   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629   -1.6804   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -0.4293   -2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0806   -1.5692    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -0.4001    1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307   -1.7636    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -2.3997   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391    1.7899    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -1.8859   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455    2.2690    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644    0.4470   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  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
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7655

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 0.06
30 0.15
4 0.14
5 0.28
6 -0.14
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 8 9 hydrophobe
6 6 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00001DE70000001E

>  <PUBCHEM_MMFF94_ENERGY>
32.6455

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17530955843972852853
10680689 15 18343303660809902521
11089746 13 13840267030948847646
11543360 7 18342735234541057202
11615757 297 17917997186870949496
12500047 106 9151164333799841789
128620 24 18409167726969950827
13167823 11 18202283601908016047
13675066 3 12247681586491118531
13705890 14 18201999902676023810
14576447 43 18202559596986453006
15239191 94 17703785933712263839
15477762 27 18272937090265582902
17834072 33 18273496793123501780
18186145 218 17749389239093610809
18915474 69 18060132184549008743
1986462 14 18260833657081030117
200 152 18202003230732430890
20281475 54 17346598551758093607
20645477 70 18411143494174645806
20871999 31 18341600517704698685
22485316 2 17917709106376877617
22646028 1 18131630084218647463
23402539 116 18114458981558712356
23402655 69 18341332202043766892
23557571 272 18335423422324649645
23559900 14 18040714753842630930
3268164 11 17676479541156614221
4028521 119 17676761011790813029
4990 188 18410297973921910182
5104073 3 18410292471794569760
5281201 14 18409173186269166204
53428517 58 18040436615643896387
5924683 9 8934700194554406917
633830 44 18186803547683044883
77779 3 18412266116409050689

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.34
1.47
0.97
1.31
0.17
0.09
-1.34
1.57
-0.12
0.18
0.91
-0.21
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
556.885

>  <PUBCHEM_SHAPE_VOLUME>
162.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
