9566953
  -OEChem-04192414083D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.3128   -1.6793   -0.8811 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9522    0.7889   -1.1719 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391   -1.7556    1.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    2.1676   -1.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.2145    0.1687 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275   -1.4404   -2.3945 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -0.8088   -0.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -0.5132   -0.4138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -0.5488    0.4510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7822    0.9055    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647   -0.8013    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    1.2025   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413    0.2365    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1235    1.4548    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1594   -0.9608    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -1.2481   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176    1.4756    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5534   -0.9401    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2325    0.2782    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791   -0.0699    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5142    0.2549    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    0.1682    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    0.1227    1.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    0.5669    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5795    0.9296   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091   -0.7185    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    1.1309   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    1.5526    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6029    2.4062    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658   -1.9276    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0470    2.4238    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1103   -1.8721    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3179    0.2944    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -1.7929   -3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -1.2341   -2.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4095   -0.1612    2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -0.8537    2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    0.6034    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    0.7571    2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6914    0.5851    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417    1.2700   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9566953

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.37
10 0.06
11 0.57
12 0.57
13 0.12
14 -0.15
15 -0.15
16 0.64
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 0.47
21 -0.05
22 -0.15
23 0.06
24 -0.15
25 -0.11
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.4
35 0.4
36 0.15
4 -0.57
40 0.15
41 0.15
5 -0.24
6 -0.85
7 -0.45
8 -0.45
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 6 donor
1 8 acceptor
3 6 7 16 cation
5 2 21 22 24 25 rings
5 5 9 10 11 12 rings
6 13 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
0091FAE900000001

> <PUBCHEM_MMFF94_ENERGY>
69.4541

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18411133667610680496
10087517 78 18260266313972664509
10299344 5 17894347783059151424
10591671 39 18342181072322975148
10835480 77 18130224844830879413
11315181 36 17676490570975456521
11991303 11 17703507804816135014
12107698 1 18113052744778858164
12236239 1 16950281814767086218
12596602 18 17240481412202463064
12730499 353 17418096507710889270
13402501 40 18343580741713654041
13533116 47 17385715860086555682
13914758 101 15647048244575131405
14123256 10 17775849016570482049
14251752 14 10447933866563116855
14251757 52 18336828693312699912
14251764 18 17894911845002738260
14856354 85 12967122831704307909
15021287 119 14490477512816651743
15961568 22 18412548682297528868
17980427 23 17967537908127699743
18006028 8 13045941304907407670
18335252 98 17989210360912522903
18608769 82 17989202676577200462
20567600 254 17988924470366332502
21033648 29 17988345079805259512
21095086 128 15123788496490347125
21365058 27 15626224628464295109
21521239 73 14405192751120414308
221357 26 15913330183020203088
22224240 67 18131910477174894494
23198884 109 13830133901142250422
23559900 14 18041841830359684761
23622692 88 16298390162483390526
24771293 8 18410296870527317565
3633792 109 16153414035512577491
4325135 7 18412543223783732269
59682541 35 18272934964283405275
59755656 215 17775568624010003990
59755656 520 16558744628946755006
7226269 152 17967812739412144145

> <PUBCHEM_SHAPE_MULTIPOLES>
490.52
22.22
1.62
1.37
12.21
0.08
0.05
-7.38
-1.63
-1.53
0.47
1.72
0.27
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1027.426

> <PUBCHEM_SHAPE_VOLUME>
278

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$