9215
  -OEChem-05052418003D

 23 25  0     0  0  0  0  0  0999 V2000
    0.0000    1.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -0.7157   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -0.7158   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    0.6886   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4089   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -1.3867    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    1.3844   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    1.3845    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415   -0.6676    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416   -0.6676    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    0.7208    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4982   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900   -2.4737    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -2.4737    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    2.4729   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    2.4730    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940   -1.1883    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941   -1.1882    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265    1.2917    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265    1.2918    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9215

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.62
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 0.15
20 0.15
21 0.15
22 0.15
23 0.15
4 0.31
5 0.31
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
6 1 2 3 4 5 6 rings
6 2 4 7 9 11 13 rings
6 3 5 8 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000023FF00000001

> <PUBCHEM_MMFF94_ENERGY>
44.2008

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.358

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410852165888655012
10967382 1 18410575063235832134
11132069 177 18411694391826809816
11471102 20 18410288112223181582
12032990 46 18410580586516373475
13221675 6 18410573985156888290
13296908 3 18410576184174914563
13380535 76 18410573989446827687
14144814 61 18410573976566804442
14325111 11 18410855464428566240
15196674 1 18410855460128174791
15219456 202 18411699885058300279
15309172 13 18271815622322131475
15442244 35 18194965141108048874
15536298 74 18342738516244204962
15775835 57 18410860957686359140
16945 1 18410575084663124390
17844478 74 18040721355049070061
18186145 218 18186518778535139502
18522853 276 18413668015235701496
200 152 18059846286436192303
20201158 50 18411700967390299203
20510252 161 18272934903573556081
20645477 70 18340483378993517943
21267235 1 18410583880756529863
21501502 16 18410856563934769863
21501925 9 18409719664996581482
2334 1 18410575119022817287
23402539 116 18271515451057038166
23402655 69 18341325613600871373
23463225 33 18408603647630034772
23559900 14 18341890750140967474
2748010 2 18410575088958052879
3312278 4 18412266150821419825
335352 9 18050285873227904118
474 4 16951980668076064612
5104073 3 18410856568229731659
528886 8 18411132537095362746
53812653 166 18343297098026229344
57096353 35 18338797939109972743
69090 78 18343297072361913999
7364860 26 18343865502941407750
8809292 202 18261116300246959355
9709674 26 18411423924925716454

> <PUBCHEM_SHAPE_MULTIPOLES>
283.13
6.53
1.7
0.61
0
0.01
0
-0.11
0
0
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
643.607

> <PUBCHEM_SHAPE_VOLUME>
146.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$