10800
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4634    1.4194    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -2.5995    0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2459   -0.9063   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931    0.1907    0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8965   -1.8549   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -1.3674    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7283   -0.6115    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1060    1.7889   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938    1.2826    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -0.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    3.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296    1.9785    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -2.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    3.5824    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    3.5824   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    3.8097   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618    2.3887    0.0002 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  END
>  <PUBCHEM_COMPOUND_CID>
10800

>  <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>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_CONFORMER_ID>
00002A3000000001

>  <PUBCHEM_MMFF94_ENERGY>
47.7497

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.76

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17977947109261704693
10967382 1 18410573985262292391
11471102 20 18410006680591828261
12423570 1 10784421773845924260
13380535 76 17332805453376567292
14251717 144 18267015248933668335
14648413 74 18263644142277979769
15442244 35 18340772555273656673
161256 15 18411979135595606836
16945 1 18266459999877675073
17990270 104 18336825415518858459
193761 8 18194682566609420608
20201158 50 18408039598080946955
20588541 1 18261957473802192056
20645477 70 18047460403993163863
20711985 365 18120653526552459365
20871998 184 17913200971163894022
20871998 22 18270407079017563190
21501502 16 18338804386114658120
2334 1 18410855460207510433
23463225 33 18410857637687143404
23526114 1 18338797926225148374
23530152 11 17545604916556856783
23552423 10 18334581239008275485
23559900 14 17046262295831757198
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
-1.07
0
0
0.05
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
528.78

>  <PUBCHEM_SHAPE_VOLUME>
140.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
