54694331
  -OEChem-04252409063D

 42 44  0     0  0  0  0  0  0999 V2000
   -0.2080    2.0550   -0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -2.6347    0.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179   -0.3025    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -1.8472    0.0792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561   -0.0433    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -0.2767    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442   -0.0298   -1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    0.1639    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    0.5380   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604    0.7578   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902   -0.7826    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890   -1.6849    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8104    0.3980   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    0.1910   -1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223    0.3846    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419   -0.2477   -2.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    0.1570    2.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710    1.5710   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -1.0700    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -0.0311   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    1.2875   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2829    0.6339   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080    0.8127   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6636    0.2011   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6653    0.5453    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -2.7913    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -0.2388   -3.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402   -1.2207   -2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    0.5448   -2.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450    0.2826    3.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234    0.9792    2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273   -0.7948    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    2.6167   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -2.0997    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    2.1462   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8168   -0.3182    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5909    1.2793    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5913    1.1334   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731    2.6081   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7273    0.4129   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    1.4343    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6015    1.3922   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 39  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  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 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54694331

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
10 0.05
11 0.12
12 0.62
13 -0.14
14 -0.15
15 -0.15
16 0.14
17 0.14
18 -0.15
19 -0.15
2 -0.57
20 0.08
21 -0.15
22 0.14
23 0.28
24 0.15
25 0.15
26 0.37
3 -0.36
33 0.15
34 0.15
35 0.15
39 0.45
4 -0.55
5 0.03
6 -0.01
7 -0.14
8 -0.14
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 donor
6 4 6 9 10 11 12 rings
6 5 7 8 13 14 15 rings
6 9 11 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
15

> <PUBCHEM_CONFORMER_ID>
034291BB00000001

> <PUBCHEM_MMFF94_ENERGY>
83.836

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.545

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17749103444530300408
10906281 52 18271823336473609908
11315181 36 17417813980635781496
11796584 16 15267341838319143924
12011746 2 18408326570805427680
12035758 1 17240780466812755665
12107183 9 16195396524834950122
12236239 1 17846498106623204931
12403259 415 18114168748875075964
12969540 114 18187915188330321471
13140716 1 18265054815859777856
13533116 47 17775004536344332530
14294032 229 16414919622933956481
14341114 176 15719393932392809692
14386348 63 17749113283171052512
15196674 1 18337673139221198434
16988056 13 14316300211657642921
17349148 13 18272080609119657970
19489759 90 15195570095412966256
200 152 18273211980371802009
20645477 70 18261388889427022738
21033648 144 18269261530173548268
21033648 29 18041262336176649084
21033650 10 16557376819761140960
21236236 1 18337672039636425735
21267235 1 18410017607120459012
2297311 6 15936413312273426325
23175994 123 18041002838747987101
23198884 109 16702027474204714386
23402539 116 18130785672479346596
23493267 7 17023176107083946008
23536379 177 16343707612569777348
23557571 272 16588304943124710933
23559900 14 15267052670839707850
23569943 247 17700149703100547702
26918003 58 17894354384307840784
335352 9 18410013252255671310
34797466 226 15123510354329448496
34934 24 18335415790494701562
350125 39 18120381109804525619
404807 14 14901758409671677630
4340502 62 18410583881684892931
474 4 18344149197799032010
5104073 3 18263639744674464040
5265222 85 16154292593080736730
59755656 520 18411978074496442719
77492 1 17846776278849283691

> <PUBCHEM_SHAPE_MULTIPOLES>
450.74
12.45
1.6
1.45
7.81
0.54
-0.01
-3.51
0.49
0.8
-0.08
-2
0
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
989.946

> <PUBCHEM_SHAPE_VOLUME>
245.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$