10081485
  -OEChem-05052422593D

 20 20  0     0  0  0  0  0  0999 V2000
    2.4634    1.4197   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490   -2.5994    0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2461   -0.9062   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931    0.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8964   -1.8550   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -1.3673    0.0001 N   1  3  0  0  0  0  0  0  0  0  0  0
   -2.7283   -0.6117    0.0001 N   1  3  0  0  0  0  0  0  0  0  0  0
    0.1058    1.7889    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    0.9167    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832   -0.4622    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -0.0962    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    1.2825    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -0.9686    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110    3.2682   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297    1.9783    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846   -2.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575    3.5827    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    3.5823   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416    3.8096   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616    2.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  ISO  2   6  15   7  15
M  END
> <PUBCHEM_COMPOUND_CID>
10081485

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.13
11 0.13
12 -0.15
13 -0.15
14 0.14
15 0.15
16 0.15
2 -0.52
20 0.45
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0099D4CD00000001

> <PUBCHEM_MMFF94_ENERGY>
47.7475

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.76

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17977947109261704693
10967382 1 18410573985262292391
11471102 20 18410006680591821765
12423570 1 7917275991129931244
13380535 76 17332805453376567292
14251717 144 18267015248933668335
14648413 74 18263362667301269113
15442244 35 18340772555273656673
161256 15 18411979135595606836
16945 1 18266459999877675073
17990270 104 18336825415518858459
193761 8 18194683666115793120
20201158 50 18408039598080953451
20588541 1 18261957473802192056
20645477 70 18047460403993163855
20711985 365 18120653526552459365
20871998 184 17913200971163894022
20871998 22 18270407079017563190
21501502 16 18339085873828629576
2334 1 18410855460207510433
23463225 33 18410857637687143404
23526114 1 18338797926225148374
23530152 11 17545604916556856783
23552423 10 18334581239008275485
23559900 14 17046262300126718006
241688 4 18337954467689272352
2748010 2 18411411782963168612
3071541 158 18260546731801676029
63268167 104 18410861001015983401
7364860 26 18268429216560365833
81228 2 18048603624769518128

> <PUBCHEM_SHAPE_MULTIPOLES>
248.8
4.29
2.91
0.57
1.97
1.25
0
-2.16
0
-1.06
0
0
0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
528.852

> <PUBCHEM_SHAPE_VOLUME>
140.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$