70196131
  -OEChem-04192401273D

 52 52  0     1  0  0  0  0  0999 V2000
    0.9214    0.6159    0.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258    3.7904   -0.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    3.0516    1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362   -0.5190   -0.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3409   -2.7118   -0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -0.0228    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    0.1800   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -0.5104   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    0.7042   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7776   -0.6816    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    0.9233   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0583   -1.1370   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    1.5168   -0.5092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2150   -1.2758    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4812   -1.7604    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311    2.8429    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    0.0992    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612   -1.2801    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844    0.9515    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449   -1.8070    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    0.4246    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485   -0.9547    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0867   -1.5041   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3985   -0.9358   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529   -0.7496    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627    0.9224    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -0.7694   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5289    0.8898   -1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310   -1.4651   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9204    0.2086   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    1.6485    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   -0.0011    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955   -1.4148    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9610    0.2693    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    1.5722   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -0.0458   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8810   -2.0982   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3289   -0.4147   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    1.6614   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4123   -0.3104    1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9445   -1.9833    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3264   -2.7408   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7972   -1.0593   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2956   -1.8517    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047   -1.9482    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607    2.0273    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038    4.6549   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630   -2.8845    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975    1.1260    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0299   -0.0435   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354   -1.4595   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6860   -1.5762    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 47  1  0  0  0  0
  3 16  2  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70196131

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
115
84
4
62
61
88
46
109
110
28
56
14
78
49
53
114
83
2
75
86
69
77
118
38
94
24
32
6
63
8
55
112
66
35
7
103
15
18
105
106
26
54
81
73
57
98
91
13
3
104
87
90
27
33
79
5
76
102
111
99
19
108
101
95
100
72
41
96
45
36
70
47
97
39
21
65
16
17
82
48
25
64
89
30
9
31
11
44
23
29
34
51
20
80
22
52
12
71
58
74
59
40
116
93
10
37
113
68
92
43
85
42
67
117
60
50
107

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
13 0.34
16 0.66
17 0.08
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 0.09
23 0.63
24 0.28
3 -0.57
4 -0.43
45 0.15
46 0.15
47 0.5
48 0.15
49 0.15
5 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 acceptor
3 2 3 16 anion
6 17 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
042F1BA300000001

> <PUBCHEM_MMFF94_ENERGY>
45.0869

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.588

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18272089400870434983
10411042 1 18409729530405228092
10666366 153 18040426699798871407
10904742 90 7925913669385222905
12592606 108 18412543245987055975
13150687 139 11674874468192947944
13533116 47 18339360881523459505
13631057 29 18335700486554387976
13673619 4 18113615690800822165
13685833 64 18334012809473143395
14344974 52 12324251594210309615
155225 1 9583523114581074799
15690457 1 18342736339192184383
17492 89 18051126991835785622
18335252 98 18411699864528118758
19301679 30 17988088772619634295
20771845 65 18343021116202739104
21049683 271 18333452062284804588
21150785 3 12107781922803780611
21267235 1 18412263925991541116
21403212 168 10231757777809903012
23524908 199 12035718792104453736
23559900 14 18189895504131709897
246663 6 18259705605997140727
465052 167 18272651242479278940
5104073 3 17984972701855205634
6327066 14 8862650313628246713
9962374 69 18340761659305766623

> <PUBCHEM_SHAPE_MULTIPOLES>
464.56
28.1
2.86
0.85
52.82
2.52
0
-27.56
-1.36
-1.78
-0.12
0.42
0.28
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.713

> <PUBCHEM_SHAPE_VOLUME>
274.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$