56927873
  -OEChem-05112418473D

 51 50  0     1  0  0  0  0  0999 V2000
   -6.3012   -1.2226   -1.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315   -0.4411    0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7515    0.8616    0.3078 O   0  5  0  0  0  0  0  0  0  0  0  0
   -8.6706   -1.0299    0.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -0.3600    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    0.4981   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    0.4765   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805   -0.3429   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007   -0.3386    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653    0.4809   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    0.4559    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761   -0.3005   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -0.3682    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9248    0.5805   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8685    0.4751    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2185   -0.2260   -0.0567 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1203   -0.3972    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4492    0.6777   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4046    0.4150    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7461    0.1058    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007   -0.8214    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -1.1738   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610    1.2981    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446    0.9785   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    0.9591   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    1.2807    0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978   -0.8702    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -1.1121   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297   -1.1234   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -0.8543    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    0.9885   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    1.2721    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994    1.2110    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326    1.0078   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -1.0836   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846   -0.8088    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5850   -0.9082    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040   -1.1269   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770    1.3803    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240    1.0523   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911    0.9993   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8626    1.2394    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759   -0.7400    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1093   -0.9212    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1215   -1.1822   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2590    1.6102    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6493    0.9365   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4558    0.9200   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4566    1.1685    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1140   -1.7332   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3238    0.1172    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 50  1  0  0  0  0
  2 19  1  0  0  0  0
  2 51  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
56927873

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
16 0.28
18 -0.11
19 0.28
2 -0.68
20 0.91
3 -0.9
4 -0.9
50 0.4
51 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 20 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0364A68100000001

> <PUBCHEM_MMFF94_ENERGY>
9.8938

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 15698282227567465275
14251764 46 18202282502928865164
14251920 1 18410293601096446673
14344974 52 8502361231701453918
15061470 23 18259702294393018796
15510794 2 18187088347619070906
21362267 2 18340752837327850688
21362267 20 17095243648134784170
232437 2 17530964683516233314
23521765 1 18341894090844678604
23528940 14 18335424630361109707
23581129 1 18409448085244705952
33684 2 18334012792140286920
59521270 166 13406786737242807363
67123 10 17894349982251016788
8209 1 10447928373468633420

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
43.55
0.88
0.71
36.95
0.04
0.02
0.74
-5.55
-0.78
0.02
-0.7
0.08
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
713.106

> <PUBCHEM_SHAPE_VOLUME>
244.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$