688272
  -OEChem-10091912553D

 46 47  0     1  0  0  0  0  0999 V2000
    5.0775    1.0993    0.2450 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111    1.7545    0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -2.1801   -0.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197    2.3974    0.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126    0.2998    0.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994    0.5439   -0.1522 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0592   -0.0213   -0.8692 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778    1.2957   -1.4044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    0.1016    0.0546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4546   -1.4196    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891   -1.6649    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4983   -0.2819    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719    0.5169   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8964    1.9652    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3385    2.3742   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    0.6509   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494   -0.0302   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815    0.7547    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -1.4088   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.1341    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573   -2.0294    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154   -1.2580    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -3.5939   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    0.4697    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -1.9123   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385   -1.8426    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -2.2317    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254   -2.2405   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013    0.0468    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5600   -0.3018    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    1.6073   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    0.1510   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811    2.5532   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882    2.2395    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -0.9173   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4270    3.4647   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0076    1.9601    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6984    2.0641   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    1.8384    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -3.1039    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -1.7613    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3006    0.7925   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503    2.2271   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159   -4.0477   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -3.9269   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096   -3.9447    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 35  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
688272

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.45
12 0.27
13 0.3
14 0.27
16 0.54
17 0.09
18 -0.15
19 0.08
2 -0.57
20 -0.01
21 -0.15
22 -0.15
23 0.28
3 -0.36
35 0.37
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.42
43 0.42
5 -0.65
6 -0.81
7 -0.73
8 -0.98
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
1 8 donor
5 6 9 10 11 12 rings
6 17 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000A809000000003

> <PUBCHEM_MMFF94_ENERGY>
38.1387

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18186243926851887961
10411042 1 17547571474998793454
10493431 412 18339921618645563758
10835480 77 18337947897059527453
10906281 52 17823155495723710725
11089746 13 17418081105805236689
12107183 9 17548702877037135369
12236239 1 17632296774279706635
12596602 18 17704080603282344755
12788726 201 17202485494561251281
13583140 156 18202278113847029945
14251764 18 18412547600983413969
14341114 176 18410018697899922217
14790565 3 18265900331353140596
15196674 1 18409730642912215651
15475509 35 16444180903738891802
15788980 27 12468355769388339545
1601671 61 18408886243609365300
17349148 13 12685094743770887124
17980427 23 17458634448932909527
1813 80 16660936495623661599
18222031 100 8070034385041673388
19784866 170 18410012122215256397
21033648 29 18271794770066135904
21150785 3 16128645371528696005
21421861 104 17825102602247019611
22079108 93 18270677683637405546
22224240 67 18340204189250586483
23559900 14 18196088833391651931
239999 70 18271248205734890254
2916195 48 18130499851043302752
300161 21 18408881807298376197
34934 24 18341889654755359151
4073 2 18113625594483729883
4214541 1 18408605830096004241
4325135 7 17749391498473281556
4340502 62 18412262857077466742
474229 33 18408884066008231074
5104073 3 18261676978621351131
5486654 2 18411986896543267726
633830 44 18272364248448812454

> <PUBCHEM_SHAPE_MULTIPOLES>
438.76
14.8
2.89
0.85
4.48
1.45
-0.1
-8.54
2.02
0.39
0.06
-0.29
-0.15
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
898.95

> <PUBCHEM_SHAPE_VOLUME>
255.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$