8663
  -OEChem-04182410573D

 19 20  0     0  0  0  0  0  0999 V2000
   -3.4337   -0.7444    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372   -0.6252    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495    0.7741    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -1.1204   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    1.6368    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454   -1.4879    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    1.2694    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -0.2487   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    1.1273   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442   -0.9785   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    0.3975   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -2.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190    2.7158    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -2.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    2.3413    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    1.8166   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -1.6566   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    0.7934   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626   -0.0024    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8663

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
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 0.45
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000021D700000001

> <PUBCHEM_MMFF94_ENERGY>
30.5971

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411127039542459744
11206711 2 18335985268107160772
11471102 20 18410288121140183293
12032990 46 18410300219699409867
12897270 3 18410011030945299636
12932764 1 17274813662420890292
14128692 85 18412268302700294284
14325111 11 18410856546781495296
16945 1 18410856585525689860
17844478 74 18113627785048698257
17990270 104 18339925905186396926
193761 8 17762336912039463459
19973954 147 18339362950774419508
20201158 50 18408039619487094747
21040471 1 18410575106523037248
21501502 16 18338238158911123520
23402655 69 18267848512030015917
23463225 33 18335700512123471690
23552423 10 18261115136363166606
23559900 14 17406273227787964750
241688 4 18263645065326832720
2748010 2 18338796689290358940
369184 2 18411135805544349881
5084963 1 18343584023142137840
528886 8 18339637953256514242

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.23
1.69
0.61
0.71
0.17
0
-0.63
0
-0.09
0
-0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
486.133

> <PUBCHEM_SHAPE_VOLUME>
119.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$