65280049
  -OEChem-05132405463D

 34 35  0     1  0  0  0  0  0999 V2000
   -1.5471    2.0949    1.1811 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    2.4683   -0.4869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    0.3461   -0.6473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    0.9402    1.1978 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    1.6880    0.0497 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4693    2.0297   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -1.0116   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    0.2307    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    1.4129   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    0.1294    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820   -2.3804    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911   -0.9247   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279   -0.5492    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721   -0.3522   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -1.9122    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627   -1.7149   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -2.4950    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991    2.0542    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344    3.1180   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    1.6734   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -1.0144    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400    3.4589   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    2.3742    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895   -2.4826   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927   -3.2020   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224   -2.4892    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610   -0.9634   -2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469    0.0148   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964   -1.7520   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -0.1109    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    0.2229   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   -2.5192    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955   -2.1702   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -3.5563    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65280049

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 0.18
10 0.34
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.99
22 0.36
23 0.36
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.51
5 0.41
6 0.18
7 0.18
8 -0.14
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 cation
1 2 donor
1 3 acceptor
3 3 4 10 cation
3 7 11 12 hydrophobe
5 1 3 4 9 10 rings
6 8 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03E4183100000001

> <PUBCHEM_MMFF94_ENERGY>
24.9184

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17395839978139070530
12400797 292 18409171042885313010
12553582 1 18263366884574239722
12596599 1 18200041629132471794
13083527 12 17971161868825752528
14178342 30 18267855091281181120
1420 336 18337392630301328611
14250199 8 18408045117071561915
14251705 54 18120660385932385315
14251757 17 17752733941218753293
14787075 74 17266940278624625752
15001771 113 18411420583414429177
15099037 8 18343021069004746273
15375462 189 18117855316968141016
16752209 62 18122332489925801385
18522851 12 18193573172177312186
19422 9 18272661133641450028
20291156 8 18411985745502724747
20442098 301 18272370845433948527
20645477 70 18336537322208632439
21634736 98 18410298020987436222
21731516 1 18189055291735995474
22445834 79 18338248071769742793
23184049 29 18341047419694311968
23559900 14 18201146685520835377
23598291 2 18340781355065638117
23728640 28 16603761624185103858
2871803 45 18336826489097184820
449060 23 18340212890489947998
474229 33 18194115455275931096
5262128 65 18340776969898760686
7364860 26 18341331175625632960
74978 22 18338516309583432861

> <PUBCHEM_SHAPE_MULTIPOLES>
338.76
6.51
3.06
1.23
2.83
0.06
-0.09
-3.26
1.44
-0.97
-0.14
0.27
-0.03
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.572

> <PUBCHEM_SHAPE_VOLUME>
199.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$