4843
  -OEChem-04192411153D

 20 20  0     0  0  0  0  0  0999 V2000
   -0.9783   -2.0049    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -0.5514   -1.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    0.2542    0.4253 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603    0.4805    0.1697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    1.5146   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354    1.2329   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -0.2503   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692   -0.8170    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    0.1496    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142   -0.0082   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    1.7551   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    2.3109    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    1.8658   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    1.4028    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -0.4139   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067   -0.7198   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299    1.0330    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -0.7458    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307    0.4279   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    0.9080    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4843

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.57
19 0.37
2 -0.57
20 0.37
3 -0.66
4 -0.8
5 0.3
7 0.06
8 0.57
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000012EB00000001

> <PUBCHEM_MMFF94_ENERGY>
15.9798

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18410013212989230562
12897270 3 18342741836122231476
15775835 57 17822569408802603828
16714656 1 18408040706377428281
18534176 82 18411422851320516310
19837323 101 18336837381271475345
20201158 50 17989204832840661182
20871998 184 18270966872238665239
21040471 1 18336256834831559657
21293036 1 18335409188960902837
23235685 24 18410286982763035045
23402539 116 18339625798361916709
23552423 10 18046054969980965915
29004967 10 16702297949269085136
369184 2 18409448076675837968
5084963 1 18271804558317376969

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
3.86
1.45
0.87
1.94
0.28
0.07
-0.66
0.55
-0.82
-0.1
0.25
0.07
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
368.22

> <PUBCHEM_SHAPE_VOLUME>
110

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$