65270346
  -OEChem-04262411173D

 39 40  0     0  0  0  0  0  0999 V2000
    1.7356   -1.7379    1.2562 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -1.2068   -0.2698 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    0.2213   -0.3338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.7186    1.1754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -4.8244    0.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -0.4405   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -2.4051    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    1.3030   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424   -0.8249    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    0.6481   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -3.6189   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367    0.2299    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447    1.3154   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807    2.7098    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749    0.4081   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    1.9061   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951    1.4265    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204    2.9244    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178    2.6845    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941   -1.0922   -1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   -0.0196   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536   -2.2935    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069   -2.5488    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    1.1370    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -3.7535   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -3.4884   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101    2.0801   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646    0.3443   -1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    1.5227   -2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    2.7429    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502    3.4687    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938    2.9787   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414   -0.5642   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955    2.1143   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -5.6320   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -4.9799    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058    1.2402    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718    3.9047    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787    3.4777    1.1681 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  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65270346

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.18
10 -0.14
11 0.27
12 0.34
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.82
3 -0.57
33 0.15
34 0.15
35 0.36
36 0.36
37 0.15
38 0.15
39 0.15
4 -0.51
5 -0.99
6 0.51
7 0.37
8 0.18
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 cation
1 5 donor
3 2 3 9 cation
3 3 4 12 cation
3 8 13 14 hydrophobe
5 1 3 4 9 12 rings
6 10 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>
03E3F24A00000001

> <PUBCHEM_MMFF94_ENERGY>
33.3277

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.747

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17977386367522769083
12173636 292 18412257350444012429
12633257 1 17752206076494665145
12788726 201 18197200650227422855
12954195 1 18266751353717075358
13140716 1 18196364823473326393
14123250 116 18338227279711379496
14178342 30 18192977430607372680
14787075 74 16963784092724096364
14955137 171 17977383828965372194
1741750 31 18412259566889749568
18785283 64 18120945996640855243
20510252 161 18342740753885340531
20671657 1 18335978688797388242
21029758 11 17400072470862459838
21041028 32 17474110276978619311
21524375 3 18333731282413460880
21665062 11 17261039818488742977
21731228 192 18338230453850486491
21756936 100 18413388748268021212
21864079 5 18343015571283603280
22182937 141 18270122442987309224
2255824 54 18049725122324514454
23419403 2 12702369059570855871
23557571 272 18053387883830765124
23558518 356 18046631380631113052
23559900 14 17834672696031900593
25147074 1 17968647337615417114
2637199 183 18337123267453963988
2748010 2 16608832550226676710
283562 15 17829605416106416498
3091708 16 9123724947513461743
458136 41 18124894373266204011
474 4 18195522597914356089
5486654 2 18339083791428549431
633830 44 18128818547430074117
6442390 28 18341065050941211571
7097593 13 17901092032443373003
7364860 26 17692810394101251671
7399639 24 17482835963145107028
7808743 9 18337956817638230760
81228 2 18044375165047546542

> <PUBCHEM_SHAPE_MULTIPOLES>
374.94
6.91
4.73
1.08
1.78
5.27
0.07
-6.72
-0.31
-1.92
-0.18
0.59
0.01
-1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
760.373

> <PUBCHEM_SHAPE_VOLUME>
221.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$