2723601
  -OEChem-09272321133D

 16 17  0     0  0  0  0  0  0999 V2000
   -0.1376    3.0286   -0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932   -1.4514   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508    0.6347    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -1.5747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    0.7670    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771   -1.1717    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    0.4572   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377   -0.9093   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    1.3780   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -0.5469   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254   -0.6115    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -2.4511   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    1.5194    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -0.7436    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -2.1827    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387   -0.6367    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2723601

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.38
10 0.55
11 0.04
12 0.4
13 0.27
14 0.15
15 0.4
16 0.4
2 -0.53
3 0.03
4 -0.57
5 -0.66
6 -0.85
7 -0.24
8 0.31
9 0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 donor
1 6 donor
3 3 4 11 cation
4 2 5 6 10 cation
5 3 4 7 8 11 rings
6 2 5 7 8 9 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>
15

> <PUBCHEM_CONFORMER_ID>
00298F1100000001

> <PUBCHEM_MMFF94_ENERGY>
25.8907

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.767

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11859812938328328057
16945 1 18194683893600899047
18185500 45 18410857706427797134
193761 8 17762338015761870375
20871998 184 18129378215690741038
21040471 1 17617941327176701508
23552423 10 18188496770020729566
23559900 14 17191228531724788582
241688 4 18410575050356276857
2748010 2 18411978048652207581
29004967 10 18336549412061542043
5084963 1 18057600967264095298

> <PUBCHEM_SHAPE_MULTIPOLES>
205.32
3.15
2.55
0.59
0.21
2.14
0
-1.57
0
-0.78
0
0.01
0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.447

> <PUBCHEM_SHAPE_VOLUME>
116

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$