55560649
  -OEChem-04182407433D

 44 45  0     0  0  0  0  0  0999 V2000
   -0.8114   -0.7599   -0.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751   -1.5563   -1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464    2.8546   -0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0934    1.8024   -0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742   -3.9022   -0.5458 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1350   -3.2156    1.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    0.4273   -0.0479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696   -3.0434    0.3617 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7570    1.1741    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    0.2041    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349    2.4775    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1305    0.9353    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   -1.0047   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719    3.4375   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641   -0.7205   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    0.1693   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -0.4358   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6437   -0.2736    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832   -1.2436   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -1.8336    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    0.4581   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877    0.5237    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -1.7681    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -0.5894    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576    1.7530   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896    4.1299   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    2.3182    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897    2.9603    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8152    1.6811    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712    1.3177    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141   -1.8064   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7449    3.6527   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149    4.3852    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870    3.0421   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    0.3960    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    1.0897   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7132   -0.4595    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843   -2.1845   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    1.3110   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306   -2.6276    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303   -0.5542    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582    4.1940   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425    4.2905    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    4.9020   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  2  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 25  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 30  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 13 19  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
55560649

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.12
11 0.14
12 -0.15
13 -0.15
15 0.08
16 0.34
17 0.57
18 -0.15
19 -0.15
2 -0.57
20 0.13
21 -0.15
22 0.09
23 -0.15
24 -0.15
25 0.63
26 0.28
29 0.15
3 -0.43
30 0.37
31 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.52
6 -0.52
7 -0.55
8 0.91
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
6 15 20 21 22 23 24 rings
6 9 10 12 13 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>
3

> <PUBCHEM_CONFORMER_ID>
034FC9C900000001

> <PUBCHEM_MMFF94_ENERGY>
88.4731

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.84

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18410003369277512450
10411042 1 17977105979542881051
11045977 3 18412826906510750422
11370993 144 18409727374542155094
11405975 8 18337387244876218610
12107183 9 18263070025562771474
12403259 118 18197205052937483912
12925494 130 18411976940793978977
13402501 40 18343017757432525845
14223995 32 18192990426715018020
14251764 38 18265053711911134600
14341114 176 18412549838339368456
15348495 7 18337111271483452560
17844677 252 18338523040176779448
21033648 29 18131055066019028560
21065198 57 18411136982898262398
21279426 13 18270404863141323830
21315763 129 18412262865303482500
21315764 268 18340485672326666681
23522609 53 17532111470171245204
23559900 14 18342455950604433050
2838139 119 18271519806655387053
3117164 225 18408603686506643900
4015057 19 18200581631075669401
4073 2 18260831553317461538
4144715 1 18336274526097309520
4214541 1 18410574019864734310
5104073 3 18263635325068648760
5283173 99 18411700989081407472
5364581 5 18051967314871554064
5924683 9 18126845125653316119
59755656 520 18409159988014228183
9981440 41 18262526888620170395
9995097 60 18342457032672356620

> <PUBCHEM_SHAPE_MULTIPOLES>
489.89
16.42
4.23
0.89
10.72
1.34
0.09
8.39
1.59
-4.77
0.32
0.11
-0.24
1.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1036.969

> <PUBCHEM_SHAPE_VOLUME>
273.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$