71020546
  -OEChem-04192419423D

 39 39  0     0  0  0  0  0  0999 V2000
    0.2001    0.1750   -0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.3481   -0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    1.1309   -0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9254   -0.6793    1.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2944    0.6988    1.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6184   -0.5527    0.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6499    1.2154   -0.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699    0.1932   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578    1.4356   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590    0.2298   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    1.3229    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   -0.8191    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433    1.2238   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855   -0.8008    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    1.2421   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129    0.2480   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -0.8339    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290    0.1418    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -0.9046   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8329   -0.9926   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060   -2.0073   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5597   -2.0280   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7129    0.0129    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245    2.2196    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    1.7051   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    2.2912    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    0.9954    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -1.6239    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201    2.0151   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.6045    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430    2.0506   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517   -1.6150   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -2.4876   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490   -2.7344    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6539   -1.6754   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1805   -2.6590   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594   -2.6802   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2019   -1.5491   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2019    0.1163    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 23  1  0  0  0  0
  6 39  1  0  0  0  0
  7 23  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71020546

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.09
11 0.28
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.48
17 0.51
18 0.71
19 -0.14
2 -0.43
20 -0.12
21 0.06
22 0.14
23 0.71
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
39 0.5
4 -0.57
5 -0.57
6 -0.65
7 -0.57
8 0.08
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 23 anion
6 8 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
043BB00200000002

> <PUBCHEM_MMFF94_ENERGY>
64.3186

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.737

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15841546384378111962
10299344 5 18412265047352564655
106641 1 17346310536126167296
11135926 11 18340481189151131807
11315181 36 17917715721301922393
11524674 6 16343983624374715663
11719270 70 18341895173693960774
12091667 2 18333733525103898529
12166972 35 18260268564124272364
12236239 1 18411982476753024820
12516196 113 18272652354913160345
13533116 47 18260824878632146714
13668630 136 18113620092551495451
13862211 1 18186799150459427682
13885169 127 18337671923687899229
14251764 18 18412544331510910550
15183329 4 15936402330374593497
15419008 47 15719387356608015405
15716309 27 18272652346175110367
17093844 174 16056882430128249539
20028762 73 18412262822866103670
20165401 70 18270115709265202854
21150785 3 13479136787132794414
21267235 1 18335143068544964300
21315763 28 18333452062785496373
22224240 67 15410892959544495669
23035841 295 18413670218891540783
23081809 10 18335149682610451532
23522609 53 18125471736814567920
23559900 14 17677336146403565673
29717793 49 18187369822463425548
3004659 81 18113615694357096425
397830 11 15912467151490358659
4325135 7 18409450280015134004
5283156 175 18412265017034469129
559249 180 18343300388714905143
5969126 39 18040428872182463429
59755656 215 16443061677825792738
59755656 520 17240480338477009315

> <PUBCHEM_SHAPE_MULTIPOLES>
432.24
24.44
1.63
1.04
10.18
0.38
0.1
9.2
0.84
-0.03
-0.38
0.01
0.09
-1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.279

> <PUBCHEM_SHAPE_VOLUME>
245.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$