559375
  -OEChem-05201303453D

 35 36  0     1  0  0  0  0  0999 V2000
   -3.6784    1.1801    0.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302   -0.8633   -0.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464    1.0024   -0.3341 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284    0.8119   -0.6532 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1229    0.0510    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -0.2248    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878   -0.2750   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    2.1840   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    0.7023    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640   -0.0801    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032   -1.4170   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091    0.4029    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -0.7640   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -1.6959   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729   -1.3867    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656    0.3721    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440    0.2306   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    0.6035    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -0.9316    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    1.4723   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890   -0.9480   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746   -0.7719    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    2.7412   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725    2.7892    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    2.0955   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114    1.6252    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4689    0.5997    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    0.3933   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -2.1348   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478   -2.6135   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210   -1.8693    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0205   -2.0821   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281   -1.2003    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3210    0.9509   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4371    0.1377    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  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
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
559375

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
11 -0.15
12 0.08
13 0.08
14 -0.15
16 0.56
2 -0.36
20 0.36
26 0.15
29 0.15
3 -0.9
30 0.15
4 0.27
5 0.14
6 -0.14
7 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
5 1 2 12 13 16 rings
6 6 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0008890F00000001

> <PUBCHEM_MMFF94_ENERGY>
25.3418

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342173405537540799
10366900 7 14418126357552668821
10465860 250 17489586770865093112
11401426 45 17775566437787189271
11458722 120 18408608041212922936
12236239 1 18409166619053030970
12916754 54 17969503882568607959
13288520 33 18273496775336938466
13533116 47 15841279138913266942
13551218 46 18338515219221110266
13690532 89 18408604777238101568
13760787 5 17749114404621766532
14004511 7 18411141350336553481
14341114 328 9007064560461604460
15375358 24 16128662954776197860
17492 89 18120374517130303778
17862501 102 18342739628261004496
1813 80 17676776375316248598
18186145 218 17313658368795454712
19141452 34 18413386540675923630
19489759 90 17274823532424541842
19784866 140 16950556637356316232
200 152 18341893012813097058
20279233 1 16343712053117620660
20645476 183 18336542807029873911
21267235 1 18410018744759609562
23175994 123 16588027913529017156
23402539 116 17988920063597946541
23557571 272 16414938373684893696
23559900 14 17775288287859133216
23590187 198 18411981347577675810
2838139 119 18040988498290205173
296302 2 12031795755405718837
345986 75 17969766507129328288
351380 180 16988841679189992280
351380 3 18041275483746528522
42 15 18412545414264519234
5104073 3 18270686483751128298
53777708 50 18048885383203286934
5486654 2 9439395835301524376
559249 180 18411415085856478506
573450 72 18343861130358868850
67856867 119 18198620128645216664
9971528 1 18187924023669159260
9981440 41 17183060783200010848

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
11.31
1.66
0.85
11.14
0.21
-0.02
-2.8
1.81
0.25
-0.38
-0.01
0.09
-1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
646.29

> <PUBCHEM_SHAPE_VOLUME>
180.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$