23157948
  -OEChem-04232402473D

 26 26  0     0  0  0  0  0  0999 V2000
    5.0462    0.7028    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4816   -1.1348   -0.2112 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.1317    0.9979    0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -0.3459   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115    0.9901   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -1.3294    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    0.3589   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599    1.3426   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -0.9770    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -0.7133   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    0.1256    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004   -0.2903   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -0.3604    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242    0.5507    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2842    0.0824    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    1.7873   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274   -2.3756    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    2.3842   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511   -1.7929    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -1.7592   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    1.1703    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -1.3359   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9727    0.0828    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570   -1.0704   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249   -0.8519    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.5959    0.3831 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 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23157948

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 -0.18
11 -0.15
12 -0.15
13 0.28
14 -0.4
15 1.05
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.9
20 0.15
21 0.15
22 0.15
26 0.15
3 -0.9
4 0.03
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 15 anion
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
01615CBC00000002

> <PUBCHEM_MMFF94_ENERGY>
43.1884

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18409730660017796584
11471102 20 18408886235214258686
12107183 9 17619069434918196667
12236239 1 18202563985968087246
12714333 28 15195284231190558864
13167372 99 18270122301633183681
13167823 11 18412260653838735551
13533116 47 14620523277336546766
14123238 8 18335420170986472159
14251764 18 18334571365738305120
17834072 33 18341893025988214351
17834076 25 18411136935110160210
19489759 90 15791727499839146149
200 152 18272369776335167123
20279233 1 17603875493844654251
20645477 70 18339361855769288446
21267235 1 18410016499150888838
212847 35 18411140264137537260
23402539 116 18131626798943134693
23402655 69 18342737412279406519
23557571 272 13973693805823364171
26918003 58 18186523215468276625
300161 21 18342171155528240735
351380 180 18334295370654703809
3545911 37 18412265038393384367
4072396 5 18409721847320119794
4214541 1 18410293623299198943
42630746 31 18272090470602258438
42788 4 18410855468723371137
5104073 3 18261671600984563040
542803 24 17418095408172471609
9999458 23 17530965817651356550

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
14.34
1.22
0.62
11.25
0
0
0.87
-1.17
-0.35
0.03
-0.03
0
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
598.997

> <PUBCHEM_SHAPE_VOLUME>
167.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$