3109741
  -OEChem-04262418553D

 30 32  0     0  0  0  0  0  0999 V2000
    1.8955   -2.8029    0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    1.6588    0.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387   -0.5915   -0.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843    0.0507   -0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    0.2315    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    0.6479   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491   -1.1402    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698    1.2038    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156   -0.3147   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559   -1.5980    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    0.7929    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -2.0891    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    2.0176   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    2.5676    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   -1.6738    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    2.9701   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316   -1.0200   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8385   -0.9107   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.1547    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    2.4004   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    3.3308    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680   -2.4504    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    4.0279   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    1.0269   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891   -1.1707    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -0.2631   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210   -1.9628   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8034   -0.3924   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201   -1.5383    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129   -1.5419   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3109741

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.54
11 0.54
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.3
18 0.37
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
3 -0.42
4 -0.87
7 0.09
8 0.09
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 cation
1 4 donor
6 3 5 7 8 10 11 rings
6 5 6 7 9 12 15 rings
6 5 6 8 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002F736D00000001

> <PUBCHEM_MMFF94_ENERGY>
65.4644

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18194402178191351275
10967382 1 18338797921930089955
11132069 177 18339917212061618848
11471102 20 18338231665231743455
11680986 33 18194123138565748267
12553582 1 18411410717953801399
13140716 1 18122902306977976457
13862211 1 18410569595837806115
14790565 3 17976834403437146061
15042514 8 17256242644782804578
15196674 1 18410856564272496901
15536298 74 18343584074655462386
16945 1 18410854360685112306
193761 8 18122343467292257352
19591789 44 18411139117138429231
20510252 161 18198902517958773048
20588541 1 18335701706055860141
20739085 24 18193586422626271777
20905425 154 18197218053291916126
21029758 11 18412539903789985853
21267235 1 18411146826467750903
21501502 16 18194124018812465192
2334 1 17906172111139212362
23402539 116 18343011169173727015
23463225 33 18409166644712181676
23559900 14 18126009497723470124
2748010 2 18266455408457415501
2871803 45 18408884018620834902
335352 9 18410855434411138463
34934 24 18339918345753643197
350125 39 18338802208518889760
5104073 3 18410856564314650433
537710 114 18336552706523043149
54173680 148 17689997834361420571
7364860 26 18268992162150267585
7832392 63 18269552908875266791
8809292 202 18260552250702782458

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
6.02
3.13
0.6
2.38
0.99
0
-2.16
0.08
-0.59
-0.02
0.02
0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
780.93

> <PUBCHEM_SHAPE_VOLUME>
185.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$