69098690
  -OEChem-04262403193D

 21 21  0     0  0  0  0  0  0999 V2000
    4.2505   -0.2474   -0.2188 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    1.1872   -0.4298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181   -1.5534   -1.1084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    0.3634    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    0.1756    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874    1.7106   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    0.2953    1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -0.9921    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -0.7136   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942   -1.1307    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    1.0168   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -0.1116   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418    2.5583    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    1.7987   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385    1.8203   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885    1.0545    2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864    0.4651    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995   -0.6811    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -1.7916    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -2.0375    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    1.8471   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  0  0  0  0
  3  9  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69098690

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 -0.15
11 0.16
12 0.18
19 0.15
2 -0.62
20 0.15
21 0.15
3 -0.56
4 0.34
5 0.17
8 -0.15
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 4 6 7 hydrophobe
6 2 5 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
041E5CC200000001

> <PUBCHEM_MMFF94_ENERGY>
28.7306

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18131345298196912510
124424 183 16443055106673405664
12897270 3 18261946453174528055
12932764 1 18413111636751009136
13024252 1 17385731283477580257
14128692 85 18271236235407289231
14325111 11 18261115153933464852
14993402 34 18334853935499373982
15775835 57 18411422773826527561
16945 1 18114468941392595562
18186145 218 16008760082755237566
19026448 4 16917350321024440226
200 152 18408599292691601639
23402655 69 18115293463729530709
2748010 2 17971476195869906462
3248919 1 17312823766708684328
5084963 1 18342455979951720864
528886 8 18041279872395833960
8030462 33 18040433282759785172

> <PUBCHEM_SHAPE_MULTIPOLES>
238.86
5.56
1.46
1.07
3.8
0.14
0.27
-0.57
-0.77
-0.67
-0.28
-0.84
-0.17
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
483.985

> <PUBCHEM_SHAPE_VOLUME>
139.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$