70589863
  -OEChem-04192414033D

 44 46  0     1  0  0  0  0  0999 V2000
   -0.3865    0.8002    0.9600 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -2.5263   -1.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692    1.6837   -0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902   -0.4549    0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -1.8066    1.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -0.7852    0.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -1.8664   -0.2775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448    0.4941   -0.3349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2054   -0.8100    1.2020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0242    1.5932    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -2.0224    0.4525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9106   -1.9286   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691    0.5965   -1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392    1.9170    1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    2.9074   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381    0.4902   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -1.7700    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -1.6100   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674   -0.3329   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826    0.8226   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713   -0.3060    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    2.0054   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905    0.8767    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058    2.0324   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676   -1.0098    2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325   -2.9394    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    0.4840   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8073    1.5504   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -0.1831   -2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590    2.4869    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    1.0171    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    2.5357    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    2.7685   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    3.3805   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316    3.6275    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918   -1.8210   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7431    1.7016   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334   -1.6694   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555   -2.4748   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    0.8142   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -1.1992    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8016    2.9054   -1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4498    0.8980    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7656    2.9533    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 37  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70589863

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
16
20
19
8
24
22
17
21
25
4
11
23
5
12
18
1
7
10
15
9
13
14
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.45
10 0.23
11 0.28
12 0.58
16 0.66
17 0.57
18 0.2
19 -0.14
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.65
36 0.37
37 0.5
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.57
6 -0.59
7 -0.65
8 0.36
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
3 10 14 15 hydrophobe
3 3 4 16 anion
4 6 9 11 12 rings
6 19 20 21 22 23 24 rings
7 1 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
04351DA700000002

> <PUBCHEM_MMFF94_ENERGY>
74.5345

> <PUBCHEM_FEATURE_SELFOVERLAP>
54.454

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18272092733838584850
10670039 82 18337129899295153588
10673678 19 17977375046179563749
11370993 70 18408603652231132668
11640471 11 18335425638517068586
12173636 292 18200877275181008319
12403814 3 17967247590271891743
12633257 1 18333168358747152508
12788726 201 17417816089000702137
13224815 77 18336273405153036664
13583140 156 17240207603615717096
13617811 41 18339067247110004473
14251764 38 18409169935353904388
14420673 8 8285388043688236224
14767858 380 18270665555119475175
14787075 74 18334859450543616587
14790565 3 18199759033655042137
15840311 113 18123482575258322013
17492 54 18340749499910051343
17959699 21 18409729556221790026
20511986 3 18337656595086490464
20715895 44 18263076639237523860
21033648 29 16878223056745477094
21623110 236 18409457994035302161
21864079 5 18194969539059653512
22749437 52 18409452483961370532
23227448 37 18408887368737725343
235170 7 16702035213794018924
23557571 272 18130224981610573446
23559900 14 18270681940093206830
3680242 22 18334012757696419416
4340502 62 17095531673474001675
46194498 28 14548438250777912418
474 4 18113623400098144186
5104073 3 17968382230431790563
9981440 41 18335418028146653474

> <PUBCHEM_SHAPE_MULTIPOLES>
464.32
10.92
2.92
1.35
9.02
0.05
0.04
5.04
-0.83
-0.33
-0.1
-0.48
0.12
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
977.37

> <PUBCHEM_SHAPE_VOLUME>
264.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$