54749028
  -OEChem-04262420233D

 43 45  0     0  0  0  0  0  0999 V2000
   -1.4338   -3.0605   -0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    0.8439    1.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -1.7921    1.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5287    1.5047   -1.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046    2.6367   -0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039   -0.2452    1.0228 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   -1.3213    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -2.2422   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    0.7083    1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862   -1.0681    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -0.0742    1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851   -2.0877   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697    1.6909    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -1.4827    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   -0.9033    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -3.3023   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367    0.3960    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -2.5385   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819   -3.4489   -1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821    0.2610   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460    1.7754    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    2.5195   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559    2.6887   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    3.4327   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    3.5173   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2426    1.5918   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    1.2806    2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    0.1673    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648   -0.8439    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735   -4.0330   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786    1.1316    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224    0.7661   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191   -2.6529   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -4.2719   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058   -0.1212    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395   -0.4379   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.1587    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    2.4760    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583   -3.9289   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    2.7590   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    4.0795   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862    4.2297   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8786    2.3737   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 39  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 26  1  0  0  0  0
  4 43  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 26  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54749028

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.53
10 0.03
11 0.62
12 0.05
13 -0.14
14 -0.15
15 0.49
16 -0.15
17 0.06
18 -0.15
19 -0.15
2 -0.57
20 0.06
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.66
29 0.15
3 -0.57
30 0.15
33 0.15
34 0.15
37 0.15
38 0.15
39 0.45
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.5
5 -0.57
6 -0.48
7 0.12
8 0.03
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 26 anion
6 13 21 22 23 24 25 rings
6 6 7 8 10 11 12 rings
6 7 8 14 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0343676400000001

> <PUBCHEM_MMFF94_ENERGY>
77.644

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17405728337581419555
10930396 42 17978480094194517842
11513181 2 18413386532054152933
11578080 2 18261967313762230231
12173636 292 17764585812913793396
12403259 118 18044361945190853680
12422481 6 18264749078818820232
133893 2 18127158345001629050
13583140 156 17967819318869934995
13617811 41 17259610968647403279
14117953 113 18340768149011588822
14508225 48 17910407082491300726
14790565 3 17334232606853473171
15003188 100 18338226060768764981
15082195 135 18268973432610104517
15163728 17 18189068653406004220
15210252 30 17975422308431227812
15463212 79 17545036469683899016
15475509 35 10807932695745135341
15961568 22 17968092058199825981
16752209 62 17624415677259741914
167882 2 18411705391633778158
16988056 13 18194394503000092588
17492 54 18265916700080160870
17980427 26 17822835555141645514
19591789 44 17408252811835496402
20715895 44 18410848850216048760
21475661 188 18260264157170516127
21860390 5 18270117911643337863
22149856 69 18202284715644404627
22907989 373 17617078648556720239
23559900 14 18271803488786416995
3298306 158 18269839864066573885
46194498 28 18337948983706937045
5081480 168 18124343543579019645
59444896 2 13318890685367354018
6287921 2 18338791222293279381

> <PUBCHEM_SHAPE_MULTIPOLES>
500.74
9.85
5.02
1.35
14.8
0.34
0.24
-8.71
-3.33
-4.74
-2.7
-0.06
-0.12
1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1087.496

> <PUBCHEM_SHAPE_VOLUME>
270.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$