80480
  -OEChem-10091913063D

 20 20  0     0  0  0  0  0  0999 V2000
   -0.7174   -2.0509   -0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    0.2130   -0.3164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -0.2927    0.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.0525    0.1596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666    1.4942   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    1.1424    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    0.1045   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -0.8557   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740    0.1927    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    2.1011   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944    2.0132    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723    1.5957    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847    1.4190   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -0.8650   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.8903   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -0.8393    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    1.1552    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134   -0.5905    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188   -0.8556   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561    0.0633    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80480

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
4
6
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
16 0.37
19 0.36
2 -0.66
20 0.36
3 -0.73
4 -0.99
5 0.3
6 0.3
7 0.3
8 0.69
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 donor
1 4 cation
1 4 donor
5 2 3 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00013A6000000001

> <PUBCHEM_MMFF94_ENERGY>
8.688

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340483456081077745
14325111 11 18339642235354751936
16714656 1 18409168809365110377
20645464 45 18131071515474564572
20653085 51 14836130943968260872
20871998 184 18200036277476828446
21040471 1 18338527339169822669
23552423 10 17612039569460113853
369184 2 18272364274123410208

> <PUBCHEM_SHAPE_MULTIPOLES>
164.4
3.91
1.5
0.7
3.31
0.46
0.02
-0.62
-0.62
-0.88
0.02
0.13
-0.04
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.483

> <PUBCHEM_SHAPE_VOLUME>
101.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$