2461
  -OEChem-05241313123D

 41 42  0     1  0  0  0  0  0999 V2000
    0.0583   -1.3278   -0.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    2.7838    0.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    2.0312   -0.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    0.7563   -0.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352    2.4025    0.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471    0.2685    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593   -0.9078    1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784   -0.1164   -1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651   -1.4747    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -0.6860   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934   -1.8558   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    0.5461   -1.0253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1392   -0.1250   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -0.4733   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    2.0363    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765    1.6988   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219   -1.0151    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -2.0104   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688   -2.5313    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    1.0569    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -1.7396    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788   -0.5760    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.7654   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842   -0.8586   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294   -2.3524    1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -0.7303    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    0.1028   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -1.0121   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234   -2.1941    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -2.6995   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    0.9777   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241   -1.3001   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955    0.0022   -1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -1.5166    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -0.2163    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    3.2627    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347   -2.8553   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9990   -1.5308   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437   -1.7141    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697   -3.0428    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4856   -3.2436    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  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
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2461

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
14
5
11
15
8
3
13
4
9
7
6
12
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
12 0.12
13 0.57
15 0.69
16 0.57
2 -0.57
3 -0.57
36 0.37
4 -0.42
5 -0.49
6 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 12 anion
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
6 4 5 12 13 15 16 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000099D00000001

> <PUBCHEM_MMFF94_ENERGY>
30.5989

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17840587320648153129
11140007 195 16916248639921422999
11543360 7 16660642968346563654
11578080 2 17752733928466441012
12236239 1 18043534902684100764
12553582 1 18342734165020971574
12633257 1 18200051581215041617
12824470 246 18040712550055019738
13103583 49 18196679434935239451
13140716 1 18343861095899326185
13296908 3 18201706332950146748
13538477 17 18264205803725355388
13760787 19 17969226650671367638
14115302 16 18189894218992340437
14251764 30 18270417060543301382
14252887 29 18201434839430056770
15422964 175 18046057431350433393
15475509 84 17988380234070873465
16752209 62 18338782430220794183
16945 1 18130211735698791661
17804303 29 18411700985013026909
18222031 100 18130503141136224015
19422 9 18187647964382133462
20028762 73 17844529014480093791
20281475 54 18114177506096880362
20645477 70 18125702716397843143
21041028 32 18060146461300096345
221490 88 18410292548882434056
22182313 1 18267566065715638077
23557571 272 17701249219317786552
23559900 14 18115015411683187285
2748010 2 18199166512424487181
31174 14 18197776811415220185
312423 11 18335148600051352612
5104073 3 18342450397195869746
5902787 121 18412256212483647408
77492 1 18043252328127262004
81228 2 17700414672301096384

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
8.2
2.88
1.24
1.58
0.95
-0.03
-7.46
-0.67
1.77
-1.13
-0.32
-0.26
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.865

> <PUBCHEM_SHAPE_VOLUME>
205.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$