70545718
  -OEChem-04262406003D

 44 44  0     1  0  0  0  0  0999 V2000
    1.9893   -2.5198    0.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -1.1607    0.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2221    0.7529   -1.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8605    2.3495    0.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033   -0.4009   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -0.3859   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    1.0203   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -1.8020   -0.4886 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7899    1.0682   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647   -1.8018   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    2.4896   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8740    2.4827   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -3.9220    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -0.5466    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425    0.5708    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -1.0385   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    1.1961    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465   -0.4132   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1787    0.7043    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647    1.3571   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -0.9667    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378   -0.9061   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    0.1796   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677    0.1405    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    1.5194    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    1.5945   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -2.2901   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092    0.5318    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172    0.5298   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -2.8209   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023   -1.2747   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9759    3.0202    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112    3.0421   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491    1.9599    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2793    1.9886   -0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    3.5078   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -4.4121    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -4.2284   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -4.2612    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    0.9583    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -1.9212   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162    2.0656    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214   -0.8323   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0869    1.2009   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 20  1  0  0  0  0
  3 44  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70545718

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
24
33
63
32
36
28
40
66
34
53
65
56
20
46
30
43
18
52
38
16
14
39
54
64
58
55
48
15
51
50
27
12
5
59
60
31
2
45
11
23
57
13
41
49
17
37
62
67
44
10
61
3
4
19
8
7
29
9
26
35
25
6
42
21
22
68

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 0.28
13 0.28
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.09
2 -0.36
20 0.63
3 -0.65
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.5
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 20 anion
5 5 6 7 9 11 hydrophobe
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0434713600000001

> <PUBCHEM_MMFF94_ENERGY>
49.3849

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.657

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18341045238568305031
11823591 26 18411130364559316098
12403259 118 17677905702237695294
12592606 108 8646767781901124249
12633257 1 16153433886708839190
13551218 46 7853852784843365081
13631057 29 18268706302613906303
13955234 65 18043814182252990186
14123256 34 10231758902859433860
14251764 30 10303819774184183776
14257110 125 18412265064585168312
14420673 8 9007061275039034773
14774955 27 18410291384962017255
14931854 50 17846506928602796920
17780758 139 12468622950666416702
18335252 98 18335424574167117091
19427546 20 18199744907459977055
19784866 34 18410012143690320146
20526848 3 18410013260603512732
20554085 129 18060123367983431346
20621476 21 13398044566817778005
20642791 239 17846777425405086225
21033648 29 17095521730635098463
21298829 104 18412268319775649253
22765269 38 18334292063171319821
22950370 63 9295297149012142234
23559900 14 18195246620348896875
270888 7 18410856568646760908
2748736 6 18411132580673432620
2838139 119 18271805795874834172
351380 3 9223237334349729716
465052 167 8718538437156987392
474 4 18335144193293710742
5104073 3 18040437680727753979
5283384 27 18113890563927671237
543368 44 18341895186815966477
59682541 52 17131567059384228628
6327066 14 18411699932978407932
6328613 192 18192437596759613628
636775 8 8357994294756678352
67856867 119 18339636724764518554
77188 2 17616531758066974882
7970288 3 9439411215928058284
9981440 41 18262243325699172954

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
17.58
3.36
0.92
15.73
2.4
-0.05
-21.14
2.02
3.59
-0.56
-0.7
0.04
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.255

> <PUBCHEM_SHAPE_VOLUME>
230.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$