566661
  -OEChem-06192423163D

 18 18  0     0  0  0  0  0  0999 V2000
    4.1728   -0.2001    0.9422 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    0.9148    0.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -1.4141   -0.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492    0.7705   -0.1962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    1.5471    0.0499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285    0.5527   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -0.4295    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -0.7109   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593   -1.2574    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -0.1939   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.4208   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -1.6976   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    1.7526   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757   -1.0811    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -1.0223   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -2.3224    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    1.5117   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    0.1189   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
566661

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.29
10 0.57
11 0.35
12 0.15
13 0.37
2 -0.02
3 -0.57
4 -0.49
5 -0.41
6 0.35
7 -0.04
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0008A58500000001

> <PUBCHEM_MMFF94_ENERGY>
13.2314

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342735234472582968
11062470 55 17458062685590421684
12932764 1 17132109126383541270
14252887 29 17916886697544557303
14325111 11 18410858741741697356
177051 138 18260827090540310282
20201158 50 18335706069568819467
20645464 45 17632574946379048486
20711985 327 17603308150403368468
20871998 184 18130792265338633247
21501925 9 18335415790130425242
23402539 116 18334564763503328047
23552423 10 18260557684026042951
3248919 1 17458641002921049182
369184 2 18131352968897388893

> <PUBCHEM_SHAPE_MULTIPOLES>
206.54
6.83
1.29
0.73
2.79
0.06
0.07
-1.54
1.34
-0.66
-0.01
0.46
-0.05
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
409.858

> <PUBCHEM_SHAPE_VOLUME>
124.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
