65056237
  -OEChem-04192414523D

 35 37  0     1  0  0  0  0  0999 V2000
   -1.6402   -0.8378    1.6598 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621    1.3546    0.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.5590   -1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156   -0.3892   -0.0267 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1255    0.7265   -0.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504   -0.3428    0.2741 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7624   -1.5412   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969   -1.7866   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -2.2116   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887    0.1497    1.0446 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6719    0.9482   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845    0.0967    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    1.5734    1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589   -0.3774    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    0.4644   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133   -0.7352    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057    0.9642   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2013   -0.2269   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    0.6120   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563   -0.4231    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896   -2.2358    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507   -1.2774   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   -2.3987    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -1.9023   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -1.8302   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038   -3.2986   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501   -0.4424    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    2.2307    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307    1.6179    1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    2.0197    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1197    2.2016    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6685   -1.3896    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    1.6202   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2540   -0.4916   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607    0.9978   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  2  0  0  0  0
  5 15  1  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  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65056237

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 0.45
11 0.66
12 0.2
14 0.04
15 0.23
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
3 -0.57
31 0.5
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.81
5 -0.57
6 0.33
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 11 anion
5 1 5 12 14 15 rings
5 4 6 7 8 9 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
03E0ADED00000001

> <PUBCHEM_MMFF94_ENERGY>
34.2842

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.723

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17313657158205644837
10646746 165 17168143429450377886
11287383 113 18260267464659330979
11370993 70 18040435490347192859
11471102 20 18272933825673628730
12236239 1 16558754520034884593
12553582 1 16845289427966364795
12616999 72 18344146994770953022
12670546 177 18334855060817663871
12788726 201 16271940280943446915
128620 24 18343021094616112589
12916748 109 17240486901286601233
13760787 5 17846500309535356383
13911987 19 18127704935746924952
14739800 52 15937269948455107588
14863182 85 17417809492522006502
15375358 24 18113901571807186803
15375462 189 17060335197655736467
15961568 22 17240771734796402460
16752209 62 15410614740574786745
1813 80 16415480454297070249
18186145 218 18114188475464148193
18222031 100 14261339255212135601
19784866 240 17488466278122012302
200 152 17917147208643192059
20279233 1 18186526496470083714
20281475 54 17846494825104835951
20645477 56 17530969094247166601
20645477 70 18342460305184683190
2255824 54 17346589828827143920
22646028 1 16702297940979863267
23402539 116 17749099028153413455
23526113 38 18408046208066991851
23557571 272 17822301205258747077
23559900 14 18040996211618470754
23596394 208 18411134714617349415
2838139 119 17532941721572319252
3060560 45 18131349752273008244
312423 11 17774175491253886930
3323516 105 18412823586353616963
3472631 163 16950563311271381197
351380 180 17676202489774775732
42 15 12535632678162828597
4409770 3 12551039876799204899
474 4 13262402150171512673
4990 188 18259982652482449347
5281201 14 18334579005730906829
59682541 52 17915155963854183501
633830 44 18260823749145223429
7164475 11 17916312623757656400
9709674 26 18113908186130844523
9971528 1 14273729634497082898

> <PUBCHEM_SHAPE_MULTIPOLES>
373.16
10.17
1.73
1.38
4.41
0.37
0.13
-0.67
-2.6
-2.13
-0.3
0.6
-0.09
1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
792.955

> <PUBCHEM_SHAPE_VOLUME>
210.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$