7187
  -OEChem-09042104153D

 28 29  0     0  0  0  0  0  0999 V2000
    0.6860    0.2752   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -0.2683   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -1.9676    0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    1.9745    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -0.3175   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235    0.3240   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -1.0947    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149    1.0910    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    0.8822   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -0.8850   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -0.6532    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2379    0.6491    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    1.3237   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5782   -1.3269   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5603    0.5560   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5695   -0.5598   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345   -0.7870   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    0.7843   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591   -2.0362    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732    2.0340    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    1.4920   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -1.4980   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006   -1.2506    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0099    1.2460    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    2.2637   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373   -2.2668   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    0.8995   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5997   -0.9036   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7187

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.15
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.63
18 0.63
19 0.15
2 -0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.57
5 0.09
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 5 7 9 11 13 15 rings
6 6 8 10 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00001C1300000001

> <PUBCHEM_MMFF94_ENERGY>
50.7664

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18113898264603383938
10595046 47 18410574006631575384
10912923 1 18410856555344822601
10968037 39 18412825807252408263
12107183 9 17618222806179250937
12166972 35 18040437694293163556
12236239 1 18410856559639789607
12616971 3 18334294270757837399
128620 24 18411700975995817934
12916748 109 16200154287599148994
13167823 11 18408882910582881314
13533116 47 17313659361539614346
1420 363 17530970180636567755
14341114 328 18413109454701861863
14528608 73 18411984701757204092
14848160 23 16298105388781509489
15196674 1 18410575063188242476
15788980 27 17313101947313558335
17834072 33 18411418431556432577
19050596 39 18411136917925022778
200 152 18333446538950891613
20645477 70 18041276578683678986
21033648 29 16371273523897109596
21267235 1 18410018727516319894
2297311 6 17060629905848614305
23402539 116 18187079538128995381
23557571 272 17703522003587611356
23559900 14 17458350770912295080
26918003 58 17676211273072495657
300161 21 18412258424481241749
34797466 226 16773523268771211828
351380 180 18259703398072461024
3545911 37 18187086165743496462
4214541 1 18412544280382928401
42788 4 18410575084668353680
4325135 7 18410855464428404143
474229 33 18409448102498843930
5104073 3 18410855455833195410
5283173 99 17604978244273846053
542803 24 18409449184761530571
5486654 2 18412829109280607031
67856867 119 18337391663770370980
7495541 125 18131346444947665672

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
14.53
1.55
0.77
0.12
0
0
-0.02
-0.79
0
0.05
0
0
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.435

> <PUBCHEM_SHAPE_VOLUME>
190.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$