156
  -OEChem-05211315153D

 18 19  0     0  0  0  0  0  0999 V2000
    1.1864   -1.4140    0.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    1.3917   -0.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850    1.3891   -0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151   -0.6755    0.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -0.7065   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    0.6888    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -0.7027    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    0.6954   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -1.3276    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171    0.6613   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -0.6361   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -1.2731    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    0.6197    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    1.2573   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645   -2.4253   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    2.4036   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172   -2.4087    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478    1.2147   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.87
10 0.47
15 0.4
16 0.4
17 0.15
18 0.15
2 -0.87
3 -0.62
4 -0.62
5 0.37
6 0.37
7 0.1
8 0.41
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000009C00000001

> <PUBCHEM_MMFF94_ENERGY>
35.0952

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337101371204053075
12897270 3 18410573989462301294
14325111 11 18411136943731983664
16945 1 18410012139015187399
19973954 147 18411140242282587312
21040471 1 18409730625489337588
23402655 69 18268412557110452861
23552423 10 18260832626257198102
2748010 2 18410573989446418607
29004967 10 18408608092778813450
369184 2 18412822495067699475
5084963 1 18272091608092923290

> <PUBCHEM_SHAPE_MULTIPOLES>
185.87
3.47
1.57
0.6
0.19
0.01
0
-0.03
-0.02
-0.01
0
0.06
0
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
396.024

> <PUBCHEM_SHAPE_VOLUME>
97.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$