65280755
  -OEChem-04182420433D

 37 39  0     1  0  0  0  0  0999 V2000
   -2.1397    1.9156    0.8261 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421    0.0977    0.1373 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -3.3185    1.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -0.3698   -0.1687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    1.5430    0.5948 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -1.2995   -0.0189 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4054   -1.3478   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    1.0828    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -0.3525   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507    0.8091    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -1.9289    1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    0.4071    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921   -0.5581   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628    1.7341    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    0.3703   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    1.5152   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    0.3173    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624   -0.3182   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3774   -0.2986   -1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -1.8849   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -1.0983   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -2.3586   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    1.1070    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    2.0814    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.8767    1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740   -1.3917    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498   -1.4453   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312    2.6337    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359   -3.8458    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -3.7357    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072    0.2008   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2483    2.2390    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476   -1.3596    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8816    0.1732    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6062   -0.8274   -2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393   -0.7844   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4298    0.7290   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  2  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  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 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65280755

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.18
10 -0.14
11 0.27
12 0.46
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.34
18 0.18
2 -0.82
27 0.15
28 0.15
29 0.36
3 -0.99
30 0.36
31 0.15
32 0.15
4 -0.57
5 -0.51
6 0.37
7 0.14
8 0.51
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 19 hydrophobe
1 3 cation
1 3 donor
3 2 4 12 cation
3 4 5 17 cation
5 1 4 5 12 17 rings
6 2 6 7 8 9 10 rings
6 9 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
03E41AF300000001

> <PUBCHEM_MMFF94_ENERGY>
37.2907

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.844

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18335701667480366797
10498660 4 18335979770876699349
11089746 13 14924224970984617628
12251169 10 11241970395065839752
12403260 363 18341333301840419728
13052359 8 17969225709963436051
13583140 156 16588593126698406673
14576447 43 17989481931330113023
14787075 74 18271807968584934505
15142383 8 12535361086196198403
15196674 1 18201725024236758473
15664445 248 8934426498006017898
15852999 172 17240776063875191523
16945 1 18059030384278514158
17834072 33 17846498140819686109
1813 80 11527951157679415770
18186145 218 18408609136788357596
200 152 17418097619738029929
20300324 65 17918278649416711481
20567600 347 18187366523433157418
20602899 9 16128391397348550718
20645477 70 17988650661995617606
21054139 6 18264477542096043967
21267235 1 18059586788190060693
21524375 3 18411704292100895380
21709351 56 18411982429572201533
221357 26 18060703883424995945
22393880 68 18267304235718489653
231179 274 17822005410834782453
23402539 116 18338230578441396420
23402655 69 18202003175415164781
23419403 2 17199113558169896003
23559900 14 18411146857481639718
25 1 18340775866561339116
25147074 1 18199182885398501713
2871803 45 18412542106992242221
298252 57 17989208165915066278
3060560 45 18259981587246118510
314173 85 10375876255545708346
351380 180 18341896294563990400
4340502 62 18040158414007616307
474 4 18333736844217092484
4990 188 17846506911010983828
5104073 3 18201726115347895411
57003041 33 18186799188534157661
59755656 520 18260261992908491070
603831 33 18342728599381054991
6138700 20 18267313028434734486
633830 44 18411986844777027796
69090 78 18060139864171878606
7364860 26 18120376462676506082
7495541 125 15554159367540438455
81228 2 17610349603203830178
81539 233 17894908512145338866
9709674 26 18130801035276768775

> <PUBCHEM_SHAPE_MULTIPOLES>
374.94
10.16
2.25
1.19
6.57
1.01
-0.08
-2.64
-4.24
-0.82
1.09
0.44
0.52
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
784.576

> <PUBCHEM_SHAPE_VOLUME>
214

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$