45082514
  -OEChem-05062405243D

 19 19  0     1  0  0  0  0  0999 V2000
   -1.2928   -1.5624   -0.1659 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643    0.2148   -0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -0.5768    0.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    1.4509   -0.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251    0.8002    0.2418 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914   -0.2428    0.4388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4244    0.1452    0.4536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4962   -1.4498   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    0.8938   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012    0.3269    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613   -0.4922    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    0.0752    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169   -1.3121   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -2.3658   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.5586    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683    0.9567   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339    1.9122    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4603    0.7169   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664   -0.2217   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45082514

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
5
8
4
9
3
11
2
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.46
10 0.66
15 0.36
18 0.4
19 0.5
2 -0.68
3 -0.65
4 -0.57
5 -0.9
6 0.33
7 0.5
8 0.23
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 10 anion
5 1 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
02AFE79200000001

> <PUBCHEM_MMFF94_ENERGY>
10.2084

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334297552403131613
11062470 55 11959726075340259043
12897270 3 18413671296712041245
12932764 1 17986960849920286562
13380535 76 18412824672832922551
14325111 11 18410573998247447073
14390081 3 18409166614779402865
15775835 57 18334862765730594996
16945 1 18340497668185817354
20653085 51 18334584576313954472
21028194 46 18412824677006063825
21040471 1 18342452651346869658
21293036 1 18201718474706634949
23235685 24 18342733001295187379
23402539 116 18201707427913794685
23402655 69 18199454490804266237
23552423 10 18335419123115029506
2748010 2 18198061580389058778
3248919 1 17346330309744128216
5084963 1 18272368633488757568
528862 383 18190452766641336443

> <PUBCHEM_SHAPE_MULTIPOLES>
187.06
4.74
1.49
0.68
0.82
0.37
0
-1.18
-0.22
0.01
-0.21
0
0.01
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
357.285

> <PUBCHEM_SHAPE_VOLUME>
115.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$