412123
  -OEChem-05201311383D

 19 20  0     1  0  0  0  0  0999 V2000
   -0.9671   -2.0974    0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -1.3366    0.1858 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675    1.8359    0.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392    0.8207   -0.4432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895    0.1321   -0.1464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772    2.4226   -0.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987   -0.4726    0.7021 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0796    0.8284    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472   -0.7947    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    1.4657   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -0.5045   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839   -2.2996   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -0.4328    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -0.8405   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -1.9061   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391   -1.8727    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -3.3792   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549    3.4084    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540    2.1690   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
412123

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.71
11 0.6
12 0.28
14 0.06
18 0.4
19 0.4
2 -0.7
3 -0.66
4 -0.66
5 -0.66
6 -0.85
7 0.37
8 0.6
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000649DB00000001

> <PUBCHEM_MMFF94_ENERGY>
39.4934

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.559

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17761209908341876181
11206711 2 18264215870928120596
12423570 1 14019297811453457914
12897270 3 18193558006684758838
161256 15 18125439966919347289
16945 1 18410292523191634648
193761 8 18338796826766605792
20645476 183 17317925401951690062
20645477 70 17254833075951710725
21040471 1 18266173933565035920
23552423 10 18260552255345603790
23559900 14 18127692622613621270
241688 4 18194405717106415553
2748010 2 18121505643721597613
528886 8 18049439236511161120
81228 2 18409447028957051577

> <PUBCHEM_SHAPE_MULTIPOLES>
216.18
3.16
2.58
0.67
0.4
0.73
0.02
-1.13
-0.58
-1.82
-0.09
0.07
-0.07
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.372

> <PUBCHEM_SHAPE_VOLUME>
119.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$