65270291
  -OEChem-05112417223D

 36 37  0     0  0  0  0  0  0999 V2000
    2.2105   -1.0901    1.2734 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   -1.0798   -0.2711 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275    0.7769   -0.2976 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -4.7984   -0.0314 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518    0.2188    1.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376   -0.5052   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -2.3975    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524    0.3573   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128   -3.4775   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334   -0.4035    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -0.1935   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    1.7148   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    1.0732    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    2.3499    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1067    0.6135    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    2.5217    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504    1.9710    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411    2.3483   -1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931    0.0718   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -1.2955   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   -2.5517    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -2.4897    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -3.3467   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646   -3.4250   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -1.2475   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679    2.1632   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524    3.1571    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049    2.5943    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -5.5064   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003   -4.8749    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0458    0.1851    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    3.5793    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896    2.5996    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    1.5719   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229    3.3168   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    2.1593   -2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  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 10  2  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65270291

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.18
10 0.46
11 -0.15
12 -0.15
13 0.34
14 0.18
15 -0.15
16 -0.15
17 -0.15
2 -0.82
25 0.15
26 0.15
29 0.36
3 -0.57
30 0.36
31 0.15
32 0.15
33 0.15
4 -0.99
5 -0.51
6 0.51
7 0.37
8 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 18 hydrophobe
1 4 cation
1 4 donor
3 2 3 10 cation
3 3 5 13 cation
5 1 3 5 10 13 rings
6 8 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
03E3F21300000001

> <PUBCHEM_MMFF94_ENERGY>
30.1021

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.747

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18127690414023971873
10681291 71 18339374036059110932
1100329 8 17689154934724855903
12173636 292 18340480179068419260
12633257 1 17895752872877685425
12788726 201 18052524766723666575
12954195 1 18122353642745002254
13140716 1 18341040814076828472
14787075 74 17825951704549367915
15279307 12 18188482601208157904
15309172 13 18408878542690545661
15842332 3 17897989473371600936
15906896 17 18056187201343138054
1741750 31 18340200924985523856
18785283 64 18264777566735845130
20510252 161 18270965777195733747
20671657 1 18126290731532340703
21524375 3 18202273702177002383
21731228 192 18410848854542411291
21756936 100 18341331210096511484
2255824 54 18266460906115872014
23366157 5 18119533128768092551
23419403 2 16094674705557814138
23557571 272 17838909479237331868
23558518 356 18270102604623423246
23559900 14 18050285865355354879
23566358 27 18269838619127698503
23598294 1 18121211240988583642
25147074 1 17825089653542945112
2637199 183 18335713740855170372
2748010 2 17114080185062060588
3091708 16 9336804811797321171
4175511 71 17404304001796998287
458136 41 18340784640905172979
474 4 18339075991298551737
5486654 2 18267306624316372535
633830 44 18272654510960207149
6442390 28 18340783627367036347
7097593 13 17908416962102137675
7364860 26 18053942844923755319
7808743 9 18194403531528029768
81228 2 17838313530580949435

> <PUBCHEM_SHAPE_MULTIPOLES>
354.36
6.95
4.34
1.08
0.58
5.49
0.01
-7.28
0.81
-1.26
-0.54
-0.57
-0.08
-1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.536

> <PUBCHEM_SHAPE_VOLUME>
208

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$