21903942
  -OEChem-05042423433D

 20 20  0     1  0  0  0  0  0999 V2000
   -3.1295    0.4119    0.5977 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5845    1.8143   -0.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862   -0.8876   -0.5915 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1743    1.2430    0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.7754    1.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -1.3668   -1.0828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -0.4928   -0.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1468   -0.0359   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354    0.2938    0.2348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6761   -1.1058    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    0.6952    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087    0.2062   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    0.8050   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -0.8602   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836    1.2682    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -0.7308    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -2.1978    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -0.4688    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -0.8918   -1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -1.6390   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  CHG  2   1  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21903942

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
8
1
16
10
9
14
15
5
11
6
12
3
7
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.9
10 0.27
11 0.91
12 0.91
18 0.36
19 0.36
2 -0.9
20 0.36
3 -0.9
4 -0.9
5 -0.9
6 -0.99
7 0.16
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 1 2 11 anion
3 3 4 12 anion
5 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
014E3A4600000002

> <PUBCHEM_MMFF94_ENERGY>
28.2489

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.928

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15936417736131945481
12716758 59 18272928297802896274
12932764 1 18272657861229655470
13024252 1 17748825249990205819
15310529 11 17988921218991420590
15775835 57 18409450250072006929
16945 1 18337946801182944767
20645464 45 18186518834680723320
20653085 51 18271818877669770216
21028194 46 18187933828482929152
21040471 1 17749109963372342258
23235685 24 17530967981544662329
3248919 1 18114178696282551030
369184 2 18343303682010458382
5084963 1 18261686865203542589
528886 8 17704351061045110656

> <PUBCHEM_SHAPE_MULTIPOLES>
213.52
4.28
1.35
1.02
1.73
0.22
-0.01
0.91
-0.05
-0.32
0
-0.17
-0.32
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.055

> <PUBCHEM_SHAPE_VOLUME>
122.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$