51657808
  -OEChem-05142408213D

 21 21  0     1  0  0  0  0  0999 V2000
   -3.1073   -0.2113    0.6709 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5380    1.3719    1.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    1.2356   -0.5999 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2412   -0.7315    0.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669   -1.3452    0.5602 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9251   -0.0228   -1.7842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -0.1177   -0.5839 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1832    0.6670   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    0.0798    0.4312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6605   -1.5323   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    0.3977    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077    0.2088    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    1.7524   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410    0.4943   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    0.5566    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -2.1545    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -2.0634   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498   -1.5494    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -2.0143    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113    0.9412   -1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -0.5764   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  CHG  3   1  -1   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
51657808

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
8
2
6
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.9
10 0.5
11 0.91
12 0.91
18 0.45
19 0.45
2 -0.9
20 0.36
21 0.36
3 -0.9
4 -0.9
5 -0.91
6 -0.99
7 0.16
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03143C5000000001

> <PUBCHEM_MMFF94_ENERGY>
28.0485

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.928

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17967822656022015233
10857977 72 15864073203813437308
11062470 55 9583517603188007194
12423570 1 12993028862545802495
12716758 59 16271933679225011646
12932764 1 17676201390547919598
13024252 1 14201391694673682087
15775835 57 18114468958567332964
16945 1 17132115727685133945
17844478 74 17168148939888228332
20653085 51 17895457159920779901
20715346 28 17313377942101929420
21028194 46 18342178847292402560
23235685 24 18411702101271968035
23402539 116 15913037665229244057
29004967 10 16950284005121298568
3248919 1 18272363200766682198
369184 2 17240757402104834376
5084963 1 18040152933090905890

> <PUBCHEM_SHAPE_MULTIPOLES>
213.52
4.22
1.26
1.12
1.83
0.18
0.29
-0.44
-0.42
0.07
-0.13
-0.59
-0.13
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.316

> <PUBCHEM_SHAPE_VOLUME>
122.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$