473368
  -OEChem-05052411593D

 16 17  0     0  0  0  0  0  0999 V2000
    1.4638   -1.6902    0.0006 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    1.4542    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -0.4925   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396   -0.7246    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260    0.6818    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -1.4109    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    1.3701   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681   -0.7095   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611    0.6811   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    0.8406   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -2.4983    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609    2.4580   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -1.2489   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979    1.2304   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.7561   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    1.4590   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
473368

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.07
10 0.44
11 0.15
12 0.15
13 0.15
14 0.15
15 0.4
16 0.06
2 -0.63
3 -0.48
4 0.1
5 0.18
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 donor
3 2 3 10 cation
6 1 2 3 4 5 10 rings
6 4 5 6 7 8 9 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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0007391800000001

> <PUBCHEM_MMFF94_ENERGY>
23.7104

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.317

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18268714909131722695
12897270 3 18410292544539779703
14325111 11 18410856572567168801
16945 1 18410856564008622887
193761 8 15384155731448694311
19973954 147 18410858737209314151
20201158 50 18410853239667259430
21040471 1 18410856589741574848
23402655 69 18268413660927545453
23552423 10 18333733545623926974
241688 4 18049163272040600000
2748010 2 17977948217315579791
369184 2 17988641925768412401
5084963 1 18272370892620475747
528886 8 18411132545669453579
66348 1 18338798909820170734

> <PUBCHEM_SHAPE_MULTIPOLES>
199.68
3.62
1.81
0.61
0.16
0.18
0
0
0
0.23
0
-0.02
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
417.086

> <PUBCHEM_SHAPE_VOLUME>
112.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$