80354
  -OEChem-09042104243D

 47 46  0     0  0  0  0  0  0999 V2000
    5.2471   -0.4647   -0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    1.3687    0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -0.4582    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408    0.3662    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    0.4005    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467   -0.4331    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.4243    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1007    0.4421    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767    0.4337    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4037   -0.3641    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353   -0.4396   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6580    0.5054   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    0.3905   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9227   -0.3377   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4680    0.1588   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611   -0.8839   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9458   -0.2603   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480   -1.1138    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376   -1.1107   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    0.9816   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156    1.0657    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885    1.0645   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    1.0446    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656   -1.1548   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8608   -1.0152    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -1.0781   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   -1.0789    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0570    1.0613   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087    1.1298    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    1.0968   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    1.0711    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4528   -0.9718    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3852   -1.0638   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -1.0765   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419   -1.1259    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6458    1.0715   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6686    1.2336    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397    1.0112    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404    1.0442   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9785   -0.8884    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8080    0.3016   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9560   -1.0598   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4509   -1.5150    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375   -1.5007   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0866    0.3755   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1021    0.3597    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7145   -1.0390   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80354

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.28
15 0.66
16 0.06
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 17 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000139E200000001

> <PUBCHEM_MMFF94_ENERGY>
0.2381

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18201723973082308875
14123256 10 18410855455833194499
14251764 18 17346884438114337547
14251764 46 16559031588617820342
15510794 2 18259990375092753851
16120349 18 18409165549527631124
18006028 8 17632577149993054065
20621476 8 18040714762237211119
21150785 3 17418375792322460479
21315763 28 18412826880308813232
22224240 67 17240482520246009771
232437 2 18410856564583915143
23521765 1 18341894090834051079
23581129 1 18409449184756255783
246663 6 18410576179879745895
28498 318 18410573964082933118
33684 2 18410855455838475755
4325135 7 18342175561552750423
5283156 175 17989489606637111126
67123 10 18410856572529966221
8209 1 18410575084663078914

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
34.97
0.88
0.61
15.47
0.07
0
-1.57
0.66
-0.61
0
0.07
-0.01
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.687

> <PUBCHEM_SHAPE_VOLUME>
216.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$