11646094
  -OEChem-04262422013D

 32 34  0     0  0  0  0  0  0999 V2000
   -6.0783   -2.7828   -0.0012 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522    0.4593   -0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573   -1.4272    1.0894 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -1.4247   -1.0898 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8421    2.0491    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -1.9987    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326   -1.0838   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814    1.5671   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    0.3578    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -1.7972   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379   -0.2143    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720    1.2663   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -0.0744   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    1.9991   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    0.6784    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    2.2833   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233   -0.3468    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -0.7730   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    0.5388   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    3.1291   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    0.8787    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -1.5459   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149   -0.9121   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158   -0.8260   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    3.3188   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -1.3966    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    3.0935    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515    3.0933   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166    4.1020   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -2.7555   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719    1.1436   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3349   -0.0189    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  2  0  0  0  0
  6 23  2  0  0  0  0
  7 13  1  0  0  0  0
  7 18  2  0  0  0  0
  8 12  1  0  0  0  0
  8 19  2  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
  9 31  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 30  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11646094

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.38
10 -0.55
11 -0.49
12 0.31
13 0.31
14 -0.14
15 0.12
16 -0.15
17 -0.15
18 0.43
19 0.4
2 -0.34
20 0.14
21 0.54
22 0.5
23 0.57
24 1.08
25 0.15
26 0.15
3 -0.34
30 0.37
31 0.37
32 0.37
4 -0.34
5 -0.57
6 -0.57
7 -0.62
8 -0.62
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 10 donor
1 11 donor
1 5 acceptor
1 6 acceptor
1 8 acceptor
1 9 donor
3 7 10 18 cation
6 10 11 18 19 21 22 rings
6 12 13 14 15 16 17 rings
6 7 8 12 13 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
42

> <PUBCHEM_CONFORMER_ID>
00B1B48E00000001

> <PUBCHEM_MMFF94_ENERGY>
62.0944

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.942

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18338516443118088481
10622 236 17198242749957804727
10906281 52 18266762232605225216
11963148 33 17688869057112040819
12236239 1 17967816016139732118
12403259 226 18339356474623743745
12516196 113 18342737421138463840
12916754 54 18410575132630678617
13073987 5 18269839864589073345
13140716 1 18413394241726501649
13288520 33 18411139134697866279
13533116 47 18197498630852420985
13685833 64 18410014364188353843
13740256 8 18410294717793211877
13862211 1 18408319982310102802
14347332 77 18339923813980351207
15196674 1 18410574028576248037
15352361 1 18410856555360659526
15927050 60 17766276858172486020
17492 89 18193556890362656827
17844677 252 18411706516920529921
17857418 61 18408884053139049511
1813 80 17530958107779352820
200 152 18202281407311453553
20028762 73 18201155554734589623
20374829 77 18408039593753986856
20645477 70 18263076772423324625
21033648 29 17202464646314852898
21267235 1 18409736192331592091
21279426 13 18409727348450740821
21682296 61 18342746221379150031
221490 88 18335988678590722865
22393880 68 18041264531389597125
22950370 63 18408887304608400322
2297311 6 18271816666447155308
23402539 116 18411976936350571575
23522609 53 18120124794541208260
23559900 14 18412255164406359713
23622692 118 18271517711001315079
25147074 1 18339942492297794817
3004659 81 18260271828815524358
335352 9 18410573951662566965
3421961 26 18340203089612325680
350125 39 18411139160235886185
4214541 1 18410855456461149829
465052 167 18271813457626992102
5104073 3 18271813470896860361
559249 180 18409163282211809299
59682541 35 18272078453663020722
8863177 126 17897459504129849867
9709674 26 18190462860267545555
9981440 41 17471854079018878760

> <PUBCHEM_SHAPE_MULTIPOLES>
439.29
14.38
2.89
0.65
2.53
0.75
0
-9.92
0
-0.55
0
0.36
-0.12
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.895

> <PUBCHEM_SHAPE_VOLUME>
241.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$