316991
  -OEChem-09032120523D

 32 33  0     1  0  0  0  0  0999 V2000
   -1.5820   -0.6910   -0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    2.6459    0.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577    1.1171    1.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034   -2.4266   -0.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    1.8036   -1.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582   -1.4755    0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -0.0029   -0.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    0.2010   -0.2155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    1.2589    0.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7788    0.9197    0.4497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7096    0.4355   -0.5773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7181   -0.5524    0.0870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9663   -1.0506   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    0.7478   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -1.1852    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   -1.6964    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839   -0.9905    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147    0.9416   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118    0.9945    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751    1.5152   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741    1.0024   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5338   -1.1747    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199   -0.5195   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517   -0.9302    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570    2.8920   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    2.0554    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410   -1.7131    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   -2.6205    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143   -2.7186   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291    0.4608   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    1.9491   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519    1.0306   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
316991

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.58
12 0.28
13 0.28
14 0.69
15 -0.04
16 -0.14
17 0.62
18 0.3
2 -0.68
25 0.4
26 0.4
27 0.15
28 0.15
29 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.57
7 -0.47
8 -0.42
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
5 1 9 10 11 12 rings
6 7 8 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0004D63F00000001

> <PUBCHEM_MMFF94_ENERGY>
43.5525

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.829

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18409448077034501699
11132069 177 18130792205150873649
11578080 2 18194371533652487573
11769659 78 18335696139535625486
11806522 49 18335414707798783614
12236239 1 18411140246603785655
12251169 10 18265617576222799264
13538477 17 18343021060446447153
13764800 53 16630251299150660713
14251717 144 18113332037843077902
14576447 43 18265046019155326198
14787075 74 17911232046602743960
15375462 189 18267311009467490587
15775835 57 18343030964583146136
16945 1 18197499528052251349
17862501 102 18335975403063277226
19050596 39 18409731725022058242
19422 9 18413107247236624542
19433438 48 18337667516687236091
200 152 18333724732636002167
20279233 1 15791729711035179458
20645477 70 17676196962157478402
22112679 90 18343871030374517565
22445834 79 18117843200585876154
22646028 28 18410006632867503695
23388829 49 18334861597357111068
23402539 116 18272649090563546094
23557571 272 17346612862742039845
23598291 2 18336551521148901806
2748010 2 17330284870520077133
3286 77 18271229582919653466
474 4 18045503264611005028
5104073 3 18410011026787470224
57096353 35 18335424607550597838
7097593 13 18122623847221463698
77492 1 18411142436963344469
90316 7 18342179912624296305

> <PUBCHEM_SHAPE_MULTIPOLES>
325.25
7.66
2.16
1.08
0.98
0.13
0.12
-2.25
0
-0.52
0.03
-0.4
0.08
-1.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.304

> <PUBCHEM_SHAPE_VOLUME>
182.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$