45788682
  -OEChem-05112416413D

 20 20  0     0  0  0  0  0  0999 V2000
   -3.7453   -0.3135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -1.0438    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    0.3464   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    0.2139    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970   -0.2605   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974   -0.2596    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    1.3566   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988    1.1983   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765   -1.1581    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465   -0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.4129   -0.0005 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -1.3417   -1.3167 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.8782   -0.0860   -1.2655 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.3774    0.1907   -2.1665 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -1.3408    1.3174 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.3781    0.1922    2.1663 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -0.0852    1.2649 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.3146    2.3516   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    2.0784   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414   -2.1808    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
M  ISO  7  11   2  12   2  13   2  14   2  15   2  16   2  17   2
M  END
> <PUBCHEM_COMPOUND_CID>
45788682

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.18
10 0.18
18 0.15
19 0.15
2 -0.62
20 0.15
3 0.14
4 0.17
7 -0.15
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
02BAAE0A00000001

> <PUBCHEM_MMFF94_ENERGY>
19.5741

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342450460992657081
11062470 55 14620797115286339427
12032990 46 18340778117050550559
12932764 1 17894629279151878757
14325111 11 18410855447443888873
14993402 34 17968104135114313015
15310529 11 16732700562452757749
16945 1 18410855460370806885
19026448 4 16343704331156740865
19026448 5 16298385760389429221
20645464 45 17917700301883838066
20645476 183 17531539779125958398
21040471 1 18194682570788135492
21293036 1 18334866042632204501
23402655 69 18195508322250589093
23552423 10 17826235373790181973
2748010 2 18123472678956424119
29004967 10 16702302351816298280
369184 2 18338785771599563024
5084963 1 18131079203228770912
8030462 33 17749115473905073148

> <PUBCHEM_SHAPE_MULTIPOLES>
202.68
5.07
1.21
0.94
1.25
0.17
0
-0.74
0
0.35
0
-0.9
-0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
402.298

> <PUBCHEM_SHAPE_VOLUME>
122.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$