70366092
  -OEChem-04262402313D

 51 53  0     1  0  0  0  0  0999 V2000
   -1.0237   -0.0986   -1.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    2.5191    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808   -0.1377    0.6018 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330   -2.1390    0.7032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606   -2.7265   -0.2793 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    2.9851   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343    3.6866    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    4.3516   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    4.8142    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    1.3889    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101    0.0739   -0.2778 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6549   -1.1104   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -0.2099    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -0.2716    2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   -2.2241   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524   -1.1170    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -0.4362    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -0.4693    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318   -3.2955   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991   -3.2044   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809   -1.5892   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400    0.6452    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9699   -1.5948   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3291    0.6397    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7942   -0.4802   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    3.0987   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142    2.3242   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    3.5720    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    3.8936    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462    4.2756   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    5.0526   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    5.7589    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    4.9673    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    1.3649    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    1.5374   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.1476   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -1.1683    2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -0.3761    2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    0.6098    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -2.2690   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -0.3087    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386   -1.3672    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    0.3834    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896   -4.1742   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -4.0131   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6927    1.5272    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3449   -2.4608   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9706    1.5077    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7978   -0.4842   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101   -2.7450    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -3.5257   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  2  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70366092

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
137
53
24
90
86
115
19
98
39
114
127
108
111
74
21
51
40
33
14
20
128
58
93
83
30
80
122
85
104
107
15
47
50
34
37
135
100
123
25
138
75
13
60
129
125
134
49
97
136
42
84
117
67
126
73
95
89
28
17
78
131
101
55
46
88
43
130
57
56
102
112
59
116
132
96
41
109
92
18
79
62
113
3
23
27
121
120
22
110
68
118
71
65
45
52
87
81
82
94
72
99
77
54
119
26
10
29
12
1
76
66
44
16
69
133
63
106
38
11
103
6
61
91
124
9
36
35
4
70
64
32
105
5
31
7
48
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.27
11 0.44
12 -0.14
13 0.57
14 0.3
15 -0.15
16 0.16
17 0.2
18 -0.14
19 -0.15
2 -0.81
20 0.16
21 0.1
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.66
4 -0.62
40 0.15
41 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.9
50 0.4
51 0.4
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 4 acceptor
1 5 cation
1 5 donor
5 2 6 7 8 9 rings
6 18 21 22 23 24 25 rings
6 4 12 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0431B38C00000002

> <PUBCHEM_MMFF94_ENERGY>
79.1904

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10937287 8 17618222153371322725
12107183 9 18270126687047643337
12160290 23 17398985694266026992
12166972 35 18272368664117959897
12293681 25 16836286382288294102
12342043 65 17388855064800622275
12788726 201 17972887956042033682
13004483 165 18266453205577380362
13009979 54 17988379073864914841
13134695 92 18335426767940356932
13533116 47 18337112384344511007
13590594 115 18263370209137779689
13899415 180 18337099069143903862
13955234 65 18267589194029670011
15420108 30 17835502088624567472
15842332 3 17844555329653739641
17492 89 18338519767681283963
17539 30 17976542706854125356
1813 80 18338516339806316690
18335252 114 18337101256390423301
20238998 120 18340482266897843936
20600515 1 17915191125933465193
21478907 32 18048316643992906482
21860390 5 18335985375671344572
23419403 2 17700950186182649464
23559900 14 18341046415051792539
283562 15 18044942260351290690
3103668 31 17829046511981202597
340366 18 18412265021720157959
345986 75 17606946314073479882
376196 1 17610332015196896817
38695281 34 18051692441259446856
4409770 3 17686901613907393533
463206 1 18113900399234734306
474 4 17753888621575345097
5969126 39 18193278495162353686
6443956 14 18408888416915298286
6695519 79 17405165396327774659
67856867 119 18270676605664034913
7164475 11 18047201748208929830
7399639 24 17469622053334357467
9709674 26 18336832008626603859
9841814 1 18041548204914829736
9971528 1 18411133623795902832
9981440 41 17689151640020762489

> <PUBCHEM_SHAPE_MULTIPOLES>
488.69
10.32
5.47
1.23
12.77
6.97
-0.17
-8.81
0.4
-6.91
1.48
-0.3
0.17
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1032.916

> <PUBCHEM_SHAPE_VOLUME>
273.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$