9583124
  -OEChem-06191321393D

 16 16  0     0  0  0  0  0  0999 V2000
    0.4071   -2.5245   -0.0079 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2365    0.1902    0.1286 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5942    0.2495   -1.6716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    0.3513    0.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.3042    0.9744 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698    0.1989   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -1.0101   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    1.4052   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -1.0127    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    1.4026   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171    0.1937    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    0.2519   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    2.3544   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592   -1.9547    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565    2.3502   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    0.3847    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9583124

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
3
4
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 0.18
12 0.57
13 0.15
14 0.15
15 0.15
16 0.4
2 -0.18
3 -0.21
4 -0.34
5 -0.51
6 0.09
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00923A1400000002

> <PUBCHEM_MMFF94_ENERGY>
34.831

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410856572936161147
13380535 76 18335419063048888483
13538477 17 17895199973110676222
14993402 34 18114192955109964829
15310529 11 14692575398847556545
15775835 57 18343015592778980266
161256 15 18196378017786757551
16945 1 18409736157718464213
17846911 113 18413102866385657641
18186145 218 17845943939566927505
19026448 4 16559038185977808813
19026448 5 16298391279496342061
193761 8 17834113044228325169
20645464 45 18060416941123189960
20645476 183 17605008076689129806
20871998 184 18127692853507776390
21040471 1 18410296882462055870
21501502 16 18050857619749094409
23235685 24 18408321086179611501
23402539 116 18200860859620778820
23402655 69 18267286648961861245
23419403 2 15523680664821911545
23463225 33 18187642470834034218
23552423 10 18045229232490345039
23559900 14 18271258192076646500
2748010 2 18048038471977739965
43471831 8 18335415721131926106
5084963 1 18201454553039775564
53812653 166 18272083903169527273
69090 78 17561078120461867807
7364860 26 18055914294757558766
77492 1 17603868935687951988

> <PUBCHEM_SHAPE_MULTIPOLES>
241.71
5.57
1.75
0.96
1.06
1.13
-0.23
-1.25
0.34
0.11
-0.01
-0.98
-0.12
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.935

> <PUBCHEM_SHAPE_VOLUME>
146.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$