766948
  -OEChem-04192419483D

 34 36  0     0  0  0  0  0  0999 V2000
    1.3813    1.6241   -0.1506 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -1.5700   -0.9224 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683    2.1650   -0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -0.0575    0.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -3.4281    0.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148   -0.2151   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    1.2157    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -1.0703    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1651    1.9392   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359   -0.3348    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    1.0376   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -0.9058    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    0.0469    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -2.2989    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    0.9683   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    0.5393    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606   -0.7229   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    1.4203    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6948   -1.1226   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2818    1.0205    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554   -0.2508    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577   -0.6868   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   -0.1752   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208    1.7874   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784    1.1764    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004   -1.3443    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -1.9995   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    2.2388   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    2.8513    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -1.0069    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    2.4111    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854   -2.1126   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0297    1.6986    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6941   -0.5622    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 14  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
766948

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
10
15
16
5
12
18
9
6
7
14
17
4
13
3
8
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
10 -0.18
11 -0.14
12 0.02
13 0.1
14 0.54
15 0.54
16 0.09
17 0.19
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 -0.15
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.49
5 -0.56
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
1 5 acceptor
5 1 10 11 12 13 rings
6 16 17 18 19 20 21 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
000BB3E400000002

> <PUBCHEM_MMFF94_ENERGY>
45.3446

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18259701215822808212
10595046 47 18341612645990943129
10616163 171 18413388761316752215
11578080 2 17170384114020629175
12107183 9 17620760479464700273
12236239 1 18202284705714493960
12553582 1 18338503180131808793
12788726 201 17202488797364500865
13167823 11 18413106160446050061
13631057 29 18200027486449036439
13836976 161 18259990387892642518
14341114 176 18412269427828920321
14341114 328 18342175565858299495
14528608 73 18410857685095495948
14787075 74 18342455975941746080
14790565 3 18410859892693121604
15196674 1 18411699893716910597
17349148 13 17821730528801818960
17834072 33 18342458153200040709
1813 80 17458069239689624845
18681886 176 18410570730146834064
200 152 18343301470318754281
20028762 73 18343297051077644350
20645477 70 18334012753185050450
21054139 6 18339917220725913207
21065198 48 18342458093708587865
21267235 1 18411426106715770615
21421861 104 18044372729795666250
21623969 137 18261125088219376851
21673915 165 18410855468723377719
21709351 56 18335697234784181852
23402539 116 18413103978618722020
23559900 14 18340477972120348153
239999 70 18272094851278937974
2871803 45 18408599253688593510
3004659 81 18412267220880290604
335352 9 18409169927195882710
33824 294 18334858290480167594
34797466 226 16845299392444017948
34934 24 18410852127798087981
350125 39 18410011031473190532
3545911 37 18411420605321756193
3680242 22 18335136445605518378
4073 2 18114468954008712906
4214541 1 18341613702959268233
42630746 31 18411702071813936406
474 4 18260269689173016772
474229 33 18335983146667746178
5104073 3 18411981368672438665
542803 24 17675927598772050341
5486654 2 18410578426511742660
59755656 215 18341620283002088542
633830 44 18341610438773275462
7495541 125 17632572790427077888
9709674 26 18336271137231495547

> <PUBCHEM_SHAPE_MULTIPOLES>
412.91
13.02
2.44
0.71
3.64
1.32
-0.01
-2.13
0.43
-1.09
0.17
0.19
0.04
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.682

> <PUBCHEM_SHAPE_VOLUME>
228.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$