70637363
  -OEChem-04252408103D

 42 43  0     0  0  0  0  0  0999 V2000
   -0.9445   -2.0625   -0.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241   -0.8051   -2.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973   -0.9398    1.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581   -0.4467   -0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242   -3.0814   -2.6088 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6805   -4.0951   -1.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073   -3.1670   -1.5274 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3188    0.1248    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -0.2989    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    1.5666   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    0.0644    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -0.2459    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394   -0.9420   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516   -0.6198    1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399    2.5529    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683    0.3234    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150    1.8753   -1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -0.2487    2.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    3.8481   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    0.2695    0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    3.1704   -2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -0.3027    2.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -0.6530    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272    4.1567   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635   -0.0436    2.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -1.3307    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    0.3281    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908    0.7485    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -0.9430   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    0.1107    2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444   -1.6131    1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866    2.3599    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    0.5427   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    1.1440   -2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -0.4651    2.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    4.6178    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161    0.4647    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    3.4125   -3.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398   -0.5479    3.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365    5.1656   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -0.0874    2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5886   -0.9597    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 23  1  0  0  0  0
  3 42  1  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 23  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 19 24  2  0  0  0  0
 19 36  1  0  0  0  0
 20 25  2  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
70637363

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
5
19
18
23
4
24
17
3
2
16
13
26
8
22
25
21
12
15
20
9
11
14
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.14
10 -0.14
11 -0.14
13 0.66
14 0.06
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.66
24 -0.15
25 -0.15
3 -0.65
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.5
5 -0.52
6 -0.52
7 1.03
8 0.35

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 3 4 23 anion
4 8 9 12 14 hydrophobe
6 10 15 17 19 21 24 rings
6 11 16 18 20 22 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0435D73300000001

> <PUBCHEM_MMFF94_ENERGY>
76.3487

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.822

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 18266468783196357429
10906281 52 18118129061236659013
11578080 2 17411645505170712729
12788726 201 17605537860815654889
12969540 37 16809845764560349106
13134695 92 18114471153464815909
133893 2 17465084330249679412
13583140 156 17753628028665713763
14178342 30 17915767339394990459
14943834 7 17908990155241180507
14955137 171 18122660315719909848
15775530 1 17474960822078574107
17980427 23 18340780316321453579
17980427 26 17247829628504039573
20600515 1 18202284740369612148
21330990 113 18056777428707267104
23419403 2 17335356934564537733
23558518 356 17183930488196298764
23598288 3 17898830376122731778
25222932 49 16533458339995454371
266924 1 17621324962447009039
266924 78 17393320335722857519
3380486 77 17387723585356318609
376196 1 17110687122798130236
394222 165 17688636974232393433
469060 322 18264185046038066634
5080951 261 17628599113183031746
5845 1 12213503491165266457
6992083 37 18342457088063878299
9981440 41 17619598334344664024

> <PUBCHEM_SHAPE_MULTIPOLES>
474.29
6.78
4.39
2.61
8.33
3.55
-0.49
-4.26
6.21
-0.37
-3.76
-1.17
-1.68
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1003.316

> <PUBCHEM_SHAPE_VOLUME>
261.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$