70568693
  -OEChem-04252401303D

 40 41  0     0  0  0  0  0  0999 V2000
   -0.0183   -1.4805   -0.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    1.2202    2.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966   -2.7153    0.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -0.3653    0.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182    0.2636    1.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   -1.1694    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421    0.1981    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464   -1.8165    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238    1.0464    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -1.9595   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450    0.7757    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    1.7337    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5255   -1.3821   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368   -0.0145   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    2.5352    0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    1.5728   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -2.0000    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    3.1761    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    2.2134   -1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   -1.5830   -0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    3.0151   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470   -1.4825   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571   -1.3403   -2.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -0.4413    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -1.4835    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -2.9076    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729   -3.0261   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    1.8402    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975   -1.9971   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6733    0.4351   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793    2.6761    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    0.9579   -1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    3.7990    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    2.0875   -2.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    3.5128   -1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028   -1.2014   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -2.4513   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314   -1.4309   -2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934   -1.0477   -2.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152    0.3108    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 17  2  0  0  0  0
  4 24  1  0  0  0  0
  4 40  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70568693

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.43
10 -0.15
11 -0.15
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.71
18 -0.15
19 -0.15
2 -0.57
20 -0.12
21 -0.15
22 0.2
23 -0.3
24 0.66
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
38 0.15
39 0.15
4 -0.65
40 0.5
5 -0.57
6 -0.14
7 0.09
8 0.42
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 24 anion
6 12 15 16 18 19 21 rings
6 6 7 10 11 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
0434CAF500000001

> <PUBCHEM_MMFF94_ENERGY>
63.839

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18267022760778721350
11370993 70 17906450283402721157
11963148 33 17254551024948768411
12011746 2 18413390960302519396
12156800 1 15577764696994347484
12166972 35 17822017501336961182
12422481 6 17975386300111675744
12553582 1 18191330224153918132
12596599 1 17629495094045444858
12633257 1 17483123643880127322
13004483 165 18048024182526775883
13140716 1 18264218065883203691
133893 2 17898880051266421749
14081887 123 18195525883595778150
14181834 199 18263649617986852813
14251757 17 18116131304453685981
14955137 171 17909866183163136643
167882 2 18116154565643321292
17357779 13 18338783546695714676
17492 54 18042983123845950540
18769570 83 17313939698149667565
18785283 64 18042987534766781177
20600515 1 18334295387787256398
20691752 17 18116445751503716810
20905425 154 17618517909235378054
21304253 335 18129390302409512209
21421861 104 18056226732659629593
23402539 116 18342165661959744222
23419403 2 18125972006014543612
23557571 272 18270402663975857782
23559900 14 18199459029693583353
350125 39 18337110061105008789
463206 1 17842268448695471047
5265222 85 17111856419086713028
6287921 2 17702405995116759878
6443956 14 18411697694752158057
70251023 43 17613441043602343971
81228 2 18050026414264335719

> <PUBCHEM_SHAPE_MULTIPOLES>
464.56
7.42
3.56
1.59
1.85
1.63
0.28
-3.54
-0.09
-1.75
0.41
-0.61
0.38
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
993.563

> <PUBCHEM_SHAPE_VOLUME>
254.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$