596364
  -OEChem-05132416263D

 20 21  0     0  0  0  0  0  0999 V2000
    0.1625   -2.5037   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833    2.0003   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    1.2697   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722   -1.0993    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650    0.4298    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -0.1959    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    1.0569   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639   -0.0135    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -1.3688    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987   -1.0662    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    0.1393    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    3.0026   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    1.9206   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    2.1976   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -1.6997   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -0.6392    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027   -1.6996    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    1.3873    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -0.3074    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
596364

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.87
11 0.18
12 0.55
13 0.27
14 0.15
15 0.4
19 0.4
2 0.03
20 0.4
3 -0.53
4 -0.66
5 -0.85
6 -0.09
7 -0.07
8 -0.18
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
1 4 donor
1 5 donor
5 2 6 7 8 9 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>
17

> <PUBCHEM_CONFORMER_ID>
0009198C00000001

> <PUBCHEM_MMFF94_ENERGY>
27.2105

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.851

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410288082612286045
12423570 1 17247257504722279740
13380535 21 18192445279521571788
13380535 76 18268423719249919372
14325111 11 18410856598595370465
16945 1 18338517439106661927
193761 8 18050287273603545990
20645476 183 17823437026841036110
21040471 1 18266741474706634212
21501502 16 18194960962088941590
2334 1 18266741479070127815
23402655 69 18123169223002510773
23463225 33 18263361387279792922
23552423 10 18117841216543035292
23559900 14 18270132343994884620
241688 4 17474110899479663722
2748010 2 18337955708971471055
5084963 1 18202281389999676641
528886 8 18411132537058374515
63268167 104 18412548733857696257

> <PUBCHEM_SHAPE_MULTIPOLES>
221.16
3.9
2.05
0.58
1.09
0.46
0
-0.16
0
-0.52
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
486.623

> <PUBCHEM_SHAPE_VOLUME>
118

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$