6923912
  -OEChem-04252412423D

 21 21  0     1  0  0  0  0  0999 V2000
    0.9762   -2.0300   -0.0113 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757   -0.2472   -0.3052 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0233    1.7675   -0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    0.5316    0.1861 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5654   -0.3744    0.4288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8705   -0.1970    0.4950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7527   -1.5304   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416    0.0694   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    0.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493    1.5020   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.3333    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    0.8301   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    1.3891    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -0.3126    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -2.2897    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -1.4579   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -0.0073   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -0.5864   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    2.2200   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    1.6357    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636    1.7542   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6923912

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
12 0.45
13 0.45
2 -0.9
3 -0.9
4 -0.91
5 0.73
6 0.4
7 0.23
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 9 anion
5 1 4 5 6 7 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>
0069A68800000001

> <PUBCHEM_MMFF94_ENERGY>
14.5115

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18270123534293643330
12897270 3 18411981364382738789
12932764 1 17489575745541593123
13380535 76 18409445908028960146
14325111 11 18410856546765456688
14390081 3 18409450284415778024
15775835 57 18341617022520263844
16945 1 18411417319223427451
170605 34 18260267447305479506
19973954 147 18193839236805947073
20653085 51 18340499862898184040
21028194 46 18334017189770034156
21040471 1 18412820270396225866
21293036 1 18201720699188425463
23235685 24 18410006658631636451
23552423 10 18194399987810232243
5084963 1 18131069303234260226
6333449 129 18196934585466009248

> <PUBCHEM_SHAPE_MULTIPOLES>
192.93
4.48
1.91
0.68
0.51
0.39
-0.02
-2.16
0.56
0.3
0.09
0.07
0.05
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
364.976

> <PUBCHEM_SHAPE_VOLUME>
120.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$