66905586
  -OEChem-04182412033D

 20 20  0     1  0  0  0  0  0999 V2000
   -4.3920   -0.0553    0.2414 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4764   -1.5537   -0.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    2.0828    0.7764 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770   -0.0333   -0.3869 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0937   -0.0391   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -1.3235    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894   -0.6651    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    0.5811   -1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -0.6708    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977    0.5754   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807   -0.0506    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    1.1522    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124    0.0277   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -1.2777    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -2.2009   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -1.1404    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    1.0742   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171   -1.1583    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119    1.0633   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488   -2.3751   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  3  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  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66905586

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.15
11 0.18
12 0.36
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.68
20 0.4
3 -0.56
4 0.34
5 -0.14
6 0.28
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03FCE5F200000001

> <PUBCHEM_MMFF94_ENERGY>
24.5477

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17385722530139071597
11031198 65 18341332305149485732
11132069 177 17749105630219715467
12032990 46 17530977882035285827
12932764 1 18114455695560720595
13538477 17 16558462084328047279
15219456 202 18334570252619212268
15310529 11 17917990603034244001
15775835 57 17489305355633270192
16945 1 18337093580128083615
1813 80 17273717359919798614
18175812 5 18335144206474187207
18186145 218 18187641376012947621
19026448 4 18410292523740091899
19026448 5 17846498149694203751
20201158 50 18261116214458434922
20645464 45 18041548230463242808
20645476 183 16702017646918913837
20645477 70 18342737408037622159
20715346 28 18114467850354935819
23532345 42 17385726936896700155
2748010 2 17169254950297434415
3248919 1 16773803592902032479
3286 77 18410576149904749719
369184 2 18343020008263628293
5084963 1 17822015263531788559
77492 1 16988842795475333117

> <PUBCHEM_SHAPE_MULTIPOLES>
237.97
6.04
1.45
1.06
2.32
0.18
0.03
-0.4
-0.37
-1.53
-0.2
0.04
0.15
1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.731

> <PUBCHEM_SHAPE_VOLUME>
138.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$