56642952
  -OEChem-04242420003D

 40 41  0     0  0  0  0  0  0999 V2000
   -6.4056    1.4308   -0.5983 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -0.5415   -0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828    2.3022    1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -1.4549    0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991   -0.0735   -0.9313 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    0.3835   -0.9973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908    0.0984   -0.1810 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    0.2933   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1052   -0.3595    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587    1.2351    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087   -0.9405   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789    0.8068    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017   -1.2456   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695    0.6300   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5277   -0.8162    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1530   -0.0604    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674   -0.5887    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3326   -0.6114    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    0.2615   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -0.3828   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671   -1.9105    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4586    0.2014    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0968    1.3425   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783   -1.6399   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451    1.4772    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5962   -2.1764   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    1.5650    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1423   -0.0931    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5802   -1.7686    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9785   -0.9511   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973   -0.9595   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    1.2585   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4057   -1.5525    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    0.3891   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    1.2433   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672   -2.7252    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5550   -2.0236    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2503   -1.9968    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4821   -0.0391    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7447    2.1285   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6 20  1  0  0  0  0
  6 32  1  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642952

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
70
111
85
68
51
112
107
100
42
132
93
95
121
90
130
102
120
46
128
66
7
114
91
65
108
94
59
47
127
109
52
98
133
84
67
104
20
105
131
36
113
53
37
123
56
38
33
115
103
22
26
55
122
11
58
72
48
129
89
81
32
101
92
10
64
24
78
17
40
79
28
60
69
21
124
80
62
119
74
9
3
86
106
30
76
126
117
116
19
110
23
87
41
15
83
125
16
35
97
44
31
18
73
39
25
45
29
75
34
82
12
61
99
27
43
49
6
5
118
13
57
4
71
88
63
2
14
8
77
54
96
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.54
11 -0.15
12 -0.14
13 -0.15
14 -0.05
15 0.14
16 -0.05
17 0.47
18 -0.15
19 0.34
2 -0.22
20 0.57
21 0.06
22 -0.15
23 -0.11
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
31 0.4
32 0.37
33 0.15
39 0.15
4 -0.57
40 0.15
5 -0.52
6 -0.41
7 -0.51
8 0.01
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
5 1 16 18 22 23 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
62

> <PUBCHEM_CONFORMER_ID>
03604D8800000001

> <PUBCHEM_MMFF94_ENERGY>
46.9294

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.058

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18411981390210772796
100830 39 18261391092745564229
10162869 55 16988832891270355380
10299344 5 14129059214254959137
10666366 153 18201165352033994124
11315181 36 17847064389967198403
11638347 137 18411140229366303403
12082328 90 7853586703277330675
125118 31 18413393133277065217
13685833 64 11386365941606062613
13885169 127 18260548896850028989
14123256 10 13614522956843632705
14251764 18 14490190501167731933
14251764 46 18410293601107132670
14344974 52 9943510931118130370
14933364 13 18410293614134511261
15183329 4 14345792760125976817
15301273 46 18186518795609338237
15348495 7 18337392771897625144
15419008 47 18334850606642108029
20157964 124 17632863014536877262
20281389 69 18413109459508726877
21150785 3 11096165244896571255
21792934 111 18201431476508055304
220451 1 14707207746729080193
22224240 67 18413670218934109327
22956985 138 15721894101976553626
23035841 295 16225767428327453371
246663 6 14490192699990481802
28498 318 18411700959354213782
4073 2 17894919584560602234
4093350 32 18337107869632828523
4325135 7 12319734765265697641
5219985 9 15429753986175563455
636775 8 13038890159395180533
6441014 3 15579818813118648595

> <PUBCHEM_SHAPE_MULTIPOLES>
444.63
30.51
1.54
0.92
9.76
0.15
-0.04
2.1
-4.63
0.1
-0.33
-0.32
0.06
1.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
912.992

> <PUBCHEM_SHAPE_VOLUME>
255.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$