5778
  -OEChem-06042102313D

 17 18  0     0  0  0  0  0  0999 V2000
    2.2556   -1.4040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528   -1.6612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -0.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    1.8229   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326    1.1379    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -0.4918    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    0.5033    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837   -1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    2.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768   -0.4060   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669   -2.5961   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -2.0930   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    3.0825   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410   -1.0757   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    0.2214    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    0.2213   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5778

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.33
10 0.47
11 0.23
12 0.27
13 0.15
14 0.15
2 0.03
3 -0.57
4 -0.57
5 -0.62
6 -0.15
7 0.48
8 0.41
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0000169200000001

> <PUBCHEM_MMFF94_ENERGY>
16.6828

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.652

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18051698737475495126
13024252 1 16298679282301064289
14128692 85 18410578422121693348
16945 1 18410856542486300646
193761 8 18410574036823466661
20201158 50 18410290311341778830
20645477 70 17832693948712207671
20871998 184 18201438038927627798
20871998 22 18342471330244380350
21040471 1 17618221702436082048
23552423 10 18189618413387862270
23559900 14 18197211448407915014
241688 4 18409448081055338017
2748010 2 18266171919077512101
6333449 129 18268425737884580972
7364860 26 18126565862752950656

> <PUBCHEM_SHAPE_MULTIPOLES>
210.3
4.2
2.01
0.59
2.95
0.62
0
-1.59
0
-0.37
0
0.05
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.433

> <PUBCHEM_SHAPE_VOLUME>
121.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
