16720
  -OEChem-09292103223D

 22 23  0     0  0  0  0  0  0999 V2000
   -2.6036   -1.6614   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    1.6614    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -0.5938    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848    0.5939   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.5043    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.5043   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -1.8364    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    1.8364   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200    0.7385    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -0.7386   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    1.9066   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -1.9067    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648   -2.7811    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647    2.7811   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048    0.8108    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048   -0.8109   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    2.8736   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -2.8738    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099   -1.5526    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -2.5934    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    2.5935   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    1.5528   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16720

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.9
10 -0.15
11 -0.15
12 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.9
20 0.4
21 0.4
22 0.4
5 0.1
6 0.1
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 cation
1 2 donor
6 3 4 5 8 9 11 rings
6 3 4 6 7 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000415000000001

> <PUBCHEM_MMFF94_ENERGY>
60.7698

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266458698349376233
11206711 2 18337397049790631590
12423570 1 10115350093342625953
12524768 44 18265337213800802231
12897270 3 18410573980861765228
16945 1 18194683665856856070
17990270 104 18268147552615728078
193761 8 18410573937906810887
19973954 147 18339080393376143050
21040471 1 17978229361569194118
21501502 16 18410856525280051217
2334 1 18410574028101124102
23552423 10 18334298638797651534
23559900 14 17910679757713349606
241688 4 18409168779231767849
25 1 16819105379027472061
2748010 2 18410575101842948247
5084963 1 18202282481074415618
528886 8 18339074895786407787
66348 1 18338798909767286838
7364860 26 18271242716882093494

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
3.61
2.36
0.6
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
522.261

> <PUBCHEM_SHAPE_VOLUME>
126.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$