7403
  -OEChem-05032419353D

 27 27  0     0  0  0  0  0  0999 V2000
    3.6419    1.2052   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149   -1.0612    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265    0.0104   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -0.0049    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -0.7122    1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -0.7127   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    1.4301   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254    1.1965    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -1.2336   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1822    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.0328    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -0.0474    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -0.2450    2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487   -0.6774    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685   -1.7696    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -1.7701   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478   -0.6775   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665   -0.2459   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337    1.3814   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    2.0007    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502    2.0004   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805   -2.1653   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    2.1665    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603   -2.1906   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    2.1397    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    1.1844   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7403

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 -0.15
11 -0.15
12 0.09
13 0.63
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.5
3 0.14
4 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
00001CEB00000001

> <PUBCHEM_MMFF94_ENERGY>
46.1692

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412265042809573566
10608611 8 18408602552297732476
11132069 177 18201430363984281594
11401426 45 18342446028639070492
12032990 46 18336273383324947642
124424 183 17968087608096092347
12932764 1 17918272073457498593
13214271 11 18407762530051561053
13296908 3 18187368739714902874
13581323 91 15213027046090989819
13760787 5 18409731772324655646
14144814 61 18409730668449475752
14325111 11 18410855460265474240
14993402 34 18272927258378541430
15309172 13 18272938215014459311
15775835 57 18202003222553959165
16945 1 18410575123375891299
17844478 74 18113625594499339185
18175812 5 18186804668669470326
18186145 218 17530684294881340238
19026448 4 16588021325043740966
19026448 5 16630811019061912538
193761 8 17618223252892811206
19422 9 17989487428693124822
200 152 18272644693297892919
20201158 50 18333731295303832403
20645477 70 18341889641332803158
23402539 116 18272923900209903564
23402655 69 18343015571277906493
23463225 33 18336546023738442730
23559900 14 18343017766971357162
2748010 2 18195247711079744126
528886 8 18410569557346124249

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.44
1.47
0.86
2.38
0.19
0
0.08
0
-0.02
0
-0.82
-0.18
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
532.529

> <PUBCHEM_SHAPE_VOLUME>
147

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$