47089244
  -OEChem-06192423233D

 53 56  0     1  0  0  0  0  0999 V2000
    4.6618    1.4410    0.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481    3.6804   -0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    0.0893   -0.7412 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4012   -1.3166    0.0173 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4613   -0.1366   -0.8382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6139   -0.7556   -2.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036   -0.2717   -3.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775    0.6048   -2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048   -1.0527    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    1.0118    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8489    1.1672    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -0.0083    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946   -0.3960    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808   -2.5763   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    2.3664    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989    0.1671    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -1.3068    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391    0.8045    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7373   -0.6819    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688    2.5677   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   -0.8958    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -2.3825    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -2.1771    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0263    1.7192    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244    0.2328    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689    1.4334    1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330   -3.3276    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839    0.8290   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -1.8507   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -0.4430   -2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    0.2813   -3.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988   -1.1309   -3.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750    1.6520   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    0.5202   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -1.9954    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299   -0.6568    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551    1.9764    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    0.6165    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666   -2.3930   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -3.2093   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4447   -3.1628    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016    3.2563   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -1.5290    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153    1.0832    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680   -1.5990   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637   -0.7185    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183   -3.3778    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7505    2.6539    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7700    0.0112    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1375    2.1456    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267   -3.7853   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870   -3.0072    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179   -4.0889    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 43  1  0  0  0  0
 18 24  1  0  0  0  0
 18 44  1  0  0  0  0
 19 25  2  0  0  0  0
 19 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47089244

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.23
10 0.41
11 -0.17
12 0.03
13 0.1
14 0.37
15 -0.14
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.71
21 -0.15
22 -0.15
23 -0.14
24 -0.15
25 -0.15
26 -0.15
27 0.14
3 -0.81
4 -0.84
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.27
50 0.15
8 0.27
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 4 cation
5 3 5 6 7 8 rings
6 1 11 12 15 16 20 rings
6 12 16 17 21 22 23 rings
6 13 18 19 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
02CE865C00000001

> <PUBCHEM_MMFF94_ENERGY>
94.3388

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.549

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18120089491038514050
10595046 47 18268709579499158675
10764073 3 18122345683896439429
11370993 144 18333732433543960467
11552529 35 18053374689533671447
12107183 9 18268713801335869067
12236239 1 18131349725991352267
12422481 6 17774723035048900013
12467345 10 18412263904801437787
12596602 18 18335140929872881875
12633257 1 18340768156921235767
12778500 126 18410581651678987913
12788726 201 17632308851849459609
12892183 10 18265900340127613387
13135754 10 16298944235271830613
13533116 47 18334579044290569393
13583140 156 18198350756716917849
13673619 4 17677615268101954790
13726171 33 17201662148908725593
13782708 43 17241320262228459634
13785724 45 17983304729098458582
14251764 30 16153716388330732331
14294032 229 16773525464680629127
14341114 176 18409168800965105985
14347424 109 18410852135887005992
14739800 52 18130222782402877465
14790565 3 17758967304491801052
15064986 96 17988652878241797814
15238133 3 17703791396683739976
15250474 111 18271232941168061967
15475509 84 18200593588476171032
15527383 91 18260268520894283619
15840311 113 18260552204402199085
16994733 274 16198445776302024376
173720 79 17418369182341438071
1813 80 16588025710284517527
20511986 3 18201991153311002473
20642791 268 18042690691954318821
21033648 29 17458334244168498269
21065198 48 18341330093383545127
21424621 283 17910110545439362176
22122407 14 18272099330755728849
22182313 1 17023724784702709806
2260408 40 17822015349357561229
23557571 272 16660631952156018988
23569943 247 17532643538904029683
3004659 81 18202007603409947994
3117164 225 18412263904796259863
314173 85 16370443354559356213
3411729 13 18340773740621287940
3633792 109 18187910812755861071
3737641 26 17459747008503123179
394071 54 16878233076952054548
4073 2 18115593793143016562
5104073 3 18262233425535402427
513202 73 17823415998786623629
6669772 16 12967122787831488932
8272917 22 18411985779951958422
8509985 295 17775286053795683505
9555976 147 17918279727764843707

> <PUBCHEM_SHAPE_MULTIPOLES>
533.95
15.2
3.15
1.66
12.97
0.49
1.61
-0.81
-7.18
-5.12
-0.57
0.9
-0.17
-2.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1155.669

> <PUBCHEM_SHAPE_VOLUME>
293.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
