65270293
  -OEChem-04192408193D

 37 39  0     0  0  0  0  0  0999 V2000
    1.5643   -1.9718    1.0500 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -0.0450   -0.5916 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992   -1.1439    0.8122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -1.1937   -0.2996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492   -4.6540    0.2095 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    0.7786   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891    1.5486    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    2.2550   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -0.1856   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -0.9790   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   -0.3603   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -2.2814    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    0.8411   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -3.5567   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239    0.7917    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    2.0141   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432    1.9156    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211    3.1379    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918    3.0886    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    0.4502   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448    1.7248    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3182    1.4336    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887    2.6056    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    2.9057   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -0.9293   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   -0.0548   -2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351   -2.0234    0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428   -2.4275    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -3.8384   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909   -3.4078   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248   -0.1121   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151    2.0744   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267   -4.8296    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252   -5.5083   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331    1.8778    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    4.0520    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963    3.9639    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65270293

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 0.18
10 0.46
11 0.51
12 0.37
13 -0.14
14 0.27
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.1
21 0.1
22 0.1
23 0.1
24 0.1
3 -0.51
31 0.15
32 0.15
33 0.36
34 0.36
35 0.15
36 0.15
37 0.15
4 -0.82
5 -0.99
6 -0.01
7 -0.2
8 -0.2
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 cation
1 5 donor
3 2 3 9 cation
3 2 4 10 cation
5 1 2 3 9 10 rings
6 13 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
03E3F21500000001

> <PUBCHEM_MMFF94_ENERGY>
36.9534

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17690843779937062558
1100329 8 18121504828342436619
12173636 292 18411980239180584725
12788726 201 18270381915168491367
13140716 1 18050848015822912681
138480 1 17257936992073742607
14026960 21 18192437368165822137
14081887 123 18268137841789390336
14123250 116 18410568509083992500
14123255 52 18339644438689097860
14178342 30 18336254752210290442
14787075 74 18273494564146569617
14955137 171 17688312287658347442
1741750 31 18412823590595570306
18785283 64 17977956682812801523
20510252 161 18342178869041591067
20671657 1 18263361391764729162
21029758 11 17688306111168230582
21041028 32 17762904663903660351
21524375 3 18057313999097962239
21731228 192 18265053526884259683
21864079 5 18269553832187961172
22182937 141 18342181097971752032
23419403 2 15942050770466376777
23557571 272 18198354042308922446
23558518 356 18261678177044105794
23559900 14 17617377278202366841
2637199 183 18266473005339204508
283562 15 18046342208993769858
3091708 16 9053636574447813151
474 4 18123748647737848201
633830 44 18057605348252303765
6442390 28 18269008517791802323
6443956 14 17473259259400126183
7097593 13 17539967273960024403
7364860 26 17475514976297955263
7399639 24 17770784821391449894
7808743 9 18410857707098372800
81228 2 18115595987750218767

> <PUBCHEM_SHAPE_MULTIPOLES>
374.94
7.1
4.91
0.95
5.13
4.45
-0.01
-6.4
-1.03
-3.52
-0.57
-0.01
0.04
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.689

> <PUBCHEM_SHAPE_VOLUME>
217.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$