58470568
  -OEChem-04232422113D

 63 67  0     0  0  0  0  0  0999 V2000
   -3.1573   -2.2988    1.2018 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9085   -1.0637    2.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688   -0.8576   -0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445   -0.6764    2.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    1.5781    1.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    2.3717   -0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690   -1.3762   -1.0658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5304   -0.3268    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2490    1.1703    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7873   -2.1871    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601   -1.7084    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3702   -1.1817    1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730   -1.9099    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871   -1.2539   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003   -1.1222   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0909    1.6226    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665   -1.6513    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396   -1.0525   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -0.7238   -2.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -0.6640   -1.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953    1.6131    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3167    2.0515   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -0.8943    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549   -1.1445   -1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -0.9203   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257    2.0327   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.8284    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416   -1.0783   -1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2471    2.4710   -1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    2.4618   -1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4316    0.1994   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    0.5563   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    2.0230    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6581    1.5330    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8854   -0.0892   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8258    1.8643    1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    0.2421    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0234    1.2186    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7682   -0.5757   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4063   -0.5978    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1490    1.7329    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0487    1.4317    2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9100   -3.1864    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3826   -2.1876   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -2.0477    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -0.3553   -3.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -0.2168   -2.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484    1.2834    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3211    2.0613   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -0.7864    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578   -1.3021   -2.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649   -1.1669   -2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4229    2.8038   -2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317    2.7910   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884    1.0860   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6710   -0.1299   -1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7305    2.0408    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9210   -0.8532   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   -0.6333    2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026    2.6243    2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9855   -0.2609   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9326    1.4763    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    1.5703    2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 25  1  0  0  0  0
  3 31  1  0  0  0  0
  4 27  1  0  0  0  0
  4 59  1  0  0  0  0
  5 33  1  0  0  0  0
  5 63  1  0  0  0  0
  6 33  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 16  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 45  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 26  1  0  0  0  0
 21 48  1  0  0  0  0
 22 29  2  0  0  0  0
 22 49  1  0  0  0  0
 23 27  1  0  0  0  0
 23 50  1  0  0  0  0
 24 28  2  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 30  2  0  0  0  0
 26 33  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 57  1  0  0  0  0
 35 37  2  0  0  0  0
 35 58  1  0  0  0  0
 36 38  2  0  0  0  0
 36 60  1  0  0  0  0
 37 38  1  0  0  0  0
 37 61  1  0  0  0  0
 38 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58470568

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.08
10 0.24
11 0.04
12 0.45
13 0.2
14 0.23
16 -0.14
17 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.08
26 0.09
27 0.08
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 0.42
32 -0.14
33 0.63
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
4 -0.53
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.65
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
57 0.15
58 0.15
59 0.45
6 -0.57
60 0.15
61 0.15
62 0.15
63 0.5
7 -0.57
8 0.06
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 5 6 33 anion
5 1 7 11 13 14 rings
6 11 14 15 17 19 20 rings
6 16 21 22 26 29 30 rings
6 18 23 24 25 27 28 rings
6 32 34 35 36 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
44

> <PUBCHEM_CONFORMER_ID>
037C30A800000001

> <PUBCHEM_MMFF94_ENERGY>
110.0051

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.029

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18409167692626140658
10290309 65 18193844743951760863
10554248 39 16558477388140685286
10625338 86 18343302561024091840
10930396 42 18187082854297837845
11146346 60 16878219766742668820
11456790 92 17821727265481443748
12104220 1 17167865275042653579
12664476 115 18202562891036257209
13726171 33 18192997007454092745
13811026 1 18342739616199074540
14040222 275 15554448535484501008
15183329 4 14261350228473645460
16067689 68 16443066088752008763
17686467 74 18198902694448687955
18603816 31 14346087438170006385
18608769 82 18343585156913303082
21033648 29 17988629818757024810
21792961 116 17560526106292007270
21792965 68 18114734958491942909
21792965 78 16056333718123478788
4403749 210 18114457878047406277
4616759 239 17749114430191156459
54131252 71 18114166525100115720
58083652 198 15502378966857950342
6201320 215 18336823092226881680

> <PUBCHEM_SHAPE_MULTIPOLES>
751.54
29.29
2.78
1.87
68.26
1.01
-0.11
12.66
10.13
-4.62
-0.05
-0.97
-0.02
3.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1644.608

> <PUBCHEM_SHAPE_VOLUME>
408.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$