60196186
  -OEChem-05092416083D

 42 44  0     1  0  0  0  0  0999 V2000
   -5.0555   -1.4735    0.8580 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    2.7663    1.0117 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653    2.0940   -0.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    0.0800    0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402   -0.8383   -2.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    0.0834   -1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -0.5209   -0.1649 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -0.6209   -0.1917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    0.2825    0.7765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0678    1.8058    0.4844 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9510   -1.0965   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449   -1.6548    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679   -0.9168   -1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900   -0.8951    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -0.2374    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    2.5966    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414    0.5773    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -0.1682   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646    1.1581   -1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -1.7484    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    2.0088    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202   -0.1346   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -3.1478    1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561    0.1107    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    2.2160    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4488   -0.1239   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910   -1.7535   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269   -2.7271    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4669   -1.5196    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -1.8436   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228   -0.1141   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    0.0669    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -1.4652    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -1.3134    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    3.6806    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762    1.0585   -1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    1.5159   -2.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537   -2.1532    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -2.4836   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4912   -3.1661    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -3.4495    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3742   -3.8545    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  2  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 21  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60196186

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
65
88
68
94
102
80
27
12
14
93
119
91
75
24
109
79
87
52
15
115
129
19
47
83
23
122
57
29
70
112
1
95
13
51
58
71
116
16
6
25
7
90
21
107
20
66
34
10
35
111
124
72
28
89
97
56
118
77
126
33
64
78
48
81
59
45
37
11
36
120
84
50
63
17
42
60
30
114
5
128
32
101
104
67
73
8
44
123
26
98
40
121
46
53
82
38
3
18
61
127
22
31
110
4
39
106
100
43
117
69
41
85
9
103
105
54
113
62
49
86
96
99
74
125
108
76
92
55

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.46
10 0.42
13 0.3
14 0.3
15 -0.29
16 -0.29
17 0.08
18 0.57
19 0.34
2 -0.15
20 0.53
21 0.15
22 0.78
23 0.23
3 -0.56
34 0.15
35 0.15
4 -0.23
5 -0.57
6 -0.57
7 -0.66
8 -0.66
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 23 hydrophobe
1 3 acceptor
1 5 acceptor
1 6 acceptor
5 8 11 12 13 14 rings
6 3 7 9 10 18 19 rings
6 9 10 15 16 17 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0396855A00000002

> <PUBCHEM_MMFF94_ENERGY>
52.1459

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.642

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 144 13973969779289866342
12166972 35 17967258602705143334
12422481 6 17060070237007503687
12553582 1 18272364278429388182
12633257 1 15626224632226641315
12760667 363 18411982473059801379
13540713 4 18338217371739526737
13544653 18 17418366996097621680
13673619 4 18187653561035958011
13941219 33 16056608612224029982
14251740 79 17822014202622775570
14251764 30 17605287361918627563
14347332 77 17749103391925160731
17093844 174 7997677676796816918
17349148 13 18188777141755172146
1813 80 17917722317585776756
18927931 339 17988081072291833806
19141452 34 17203325611469924887
193927 3 18343868818292254338
200 152 18335419016046399486
21041028 32 18059583515852671673
21304303 282 17616791259684790940
22182313 1 18191284156714931641
23402539 116 18338516323137851480
23557571 272 17845377639866231936
23559900 14 17984703317069157010
23622692 88 15482678983037485785
2838139 119 13407063795479225558
329604 57 18335708260397616878
437815 12 18412826923975800579
4921388 177 18337112259020020837
5104073 3 18202561749012820032
633830 44 13551748466585944778
7970288 3 18412547634325872443
8863177 126 18046637969100773075

> <PUBCHEM_SHAPE_MULTIPOLES>
436.47
12
2.76
1.68
9.89
0.45
-0.89
-12.32
-0.12
-2.95
1.14
-0.81
0.04
1.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
903.995

> <PUBCHEM_SHAPE_VOLUME>
252

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$