46679402
  -OEChem-04262413433D

 37 38  0     0  0  0  0  0  0999 V2000
   -1.0802    1.4311    0.0766 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551    0.3959    0.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9761    1.0615   -0.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    2.4079    0.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204   -1.9383    0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849   -1.2357   -0.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4817   -1.4433   -0.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.2079   -0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736    0.4434   -0.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5661    0.5294   -0.3916 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.8005    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    0.5294    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    0.0415    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -1.0834    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -1.8283    1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312    1.2329    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519   -0.7530    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8250   -0.2560   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524    0.9527    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0412   -0.8985   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0012    0.0877   -0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.0834   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3032    1.2625   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376   -0.2634   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -2.0672    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -2.7528    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -1.4857    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -2.0789    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    1.1600   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072    1.7849   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    1.3105    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2192   -1.9460   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0683   -0.0414   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5887    2.2740   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878    1.4173    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4900    0.1594   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5086    1.5012   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 22  2  0  0  0  0
  7 24  2  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  1  0  0  0  0
  9 35  1  0  0  0  0
 10 24  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46679402

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
106
132
39
66
135
30
51
84
93
82
72
98
129
134
109
96
36
90
107
64
63
67
54
137
81
74
104
103
100
83
127
133
78
118
110
5
61
42
55
70
33
108
65
94
18
130
13
45
97
38
120
121
59
37
114
52
40
48
75
102
8
31
15
116
76
77
87
57
22
16
85
71
136
99
25
60
91
23
21
131
29
43
101
35
80
19
125
68
111
123
20
49
128
34
26
86
17
112
50
4
27
92
117
95
124
3
56
88
6
62
10
14
2
119
53
79
73
32
28
69
89
46
58
126
44
105
12
41
115
11
24
122
113
9
7
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 -0.8
11 -0.18
12 -0.05
13 0.1
14 -0.15
15 0.18
16 0.81
17 0.71
18 0.05
19 0.34
2 -0.43
20 -0.15
21 -0.15
22 0.57
23 -0.01
24 0.69
25 0.15
29 0.37
3 -0.28
32 0.15
33 0.15
34 0.15
35 0.37
36 0.37
37 0.37
4 -0.57
5 -0.57
6 -0.57
7 -0.57
8 -0.49
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 1 11 12 13 14 rings
5 3 18 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
55

> <PUBCHEM_CONFORMER_ID>
02C8456A00000001

> <PUBCHEM_MMFF94_ENERGY>
38.442

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.802

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 9295287239905522404
10066227 49 18130793296358196526
106641 1 9799687104004721237
10670039 82 18261106345251544349
11315181 36 18060142055164303905
11408170 108 16271379517065095622
11638347 137 12535354489353253028
11724838 91 9295282837685363505
12838862 33 18271231786538634290
13177829 20 10159695793972266660
13533116 47 13398644818319305396
13885169 127 18272090465880029513
13964095 4 18333168366962274165
14123256 10 18334858311749152174
14251764 18 17749383758852543248
14251764 46 18333449846909055356
14294032 229 17751074713495787581
15183329 4 18411136918162406457
15690457 1 16343699932677700638
15728490 51 11746945300169356025
15849732 13 17989204858700246492
17834072 8 18411136943705356579
18006028 8 17346881147821534656
18681886 176 18201430411497986531
21150785 3 18410575084663085408
21267235 1 18410576215173161073
21365058 27 15429755082067600305
22224240 67 9007056859696350076
23559900 14 18270676605332115649
249057 3 18059853999685915407
28498 318 18272089383484493332
3004659 81 18333730239106036928
3009799 131 18342457045198497464
335352 9 18409445908239495631
3545911 37 18333728036219973449
4073 2 17968098693406930747
4325135 7 18407760330648666542
5758199 1 11602538723551411565
59682541 35 9079107860774434053
5969126 39 15698002907936383465
59755656 215 18335137575092044435
59755656 520 17095518522289753843
6081469 158 18113901525522727278
6138700 20 18411139129843859690
8209 1 18410573989451699700
9953998 17 9295289452768163341

> <PUBCHEM_SHAPE_MULTIPOLES>
447.6
24.62
1.7
0.83
9.25
0.03
0.03
-0.76
-9.51
-0.1
0.28
0.2
-0.04
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.768

> <PUBCHEM_SHAPE_VOLUME>
253.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$