8397
  -OEChem-05211319203D

 18 19  0     0  0  0  0  0  0999 V2000
   -0.7283   -2.6054    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453   -0.4575   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362    1.3180    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   -0.9397   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    1.8013    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   -0.8678   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    1.0299   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989   -0.4292    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    0.9041    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850    0.4299   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    1.3371    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945    2.3196    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -1.9480   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094    2.0173    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692    0.4794   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    2.0393   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8397

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.77
11 0.55
12 0.63
13 0.39
14 0.4
15 0.37
16 0.06
17 0.4
18 0.4
2 -0.57
3 -0.55
4 -0.54
5 -0.62
6 -0.66
7 -0.85
8 0.12
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
15

> <PUBCHEM_CONFORMER_ID>
000020CD00000001

> <PUBCHEM_MMFF94_ENERGY>
39.8538

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.832

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338797805960704710
13380535 21 18193850446755200036
13380535 76 18413388717807617727
14325111 11 18410856589836767237
14911166 2 18411703153813359908
14993402 34 18409448055248526308
15775835 57 18259988145386931212
16945 1 18410573989583633444
193761 8 18050567648915803973
19973954 147 18193839477292395660
20201158 50 18343866589151434878
20511035 2 18128251384050327612
20588541 1 18340491075637799910
20645476 183 17823438109098935150
20871998 184 18128824233792934351
21040471 1 18338516442753513445
21501502 16 18266458896076231444
23235685 24 18340762659136087657
2334 1 18122626312352940452
23402539 116 18272076167653923764
23402655 69 18196074561943250205
23463225 33 18263078825692148154
23552423 10 18044656644550975876
23559900 14 18342460344820064124
25 1 18118391853110458629
2748010 2 18194401314717386100
5084963 1 18202561769844122873
528886 8 18411132507067482449
53812653 166 18340764862364555512

> <PUBCHEM_SHAPE_MULTIPOLES>
230.89
4.68
1.97
0.57
0.53
0.64
0
-0.77
0
-0.4
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
505.04

> <PUBCHEM_SHAPE_VOLUME>
122.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$