5390937
  -OEChem-04262418303D

 31 33  0     0  0  0  0  0  0999 V2000
   -3.9717    1.3402   -0.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -1.3482   -0.0593 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -2.2903    0.7952 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -0.4710   -1.9698 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -1.5636   -1.3851 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831   -0.1099    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813    0.4355   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    0.5618    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -1.3611    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    1.7318   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    1.8542    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    2.4302    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -0.2005    1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605   -1.6387   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895   -2.3281    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526    0.4500   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626    0.7125    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -0.7257   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    2.5209    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    0.1137    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    2.1867   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832    2.4213    2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    3.4365    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    0.0077    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -2.5527   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   -3.1013    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088    1.6045    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360   -0.9359   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751    2.2860    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425    3.1144   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    3.1356    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5390937

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.3
16 0.08
17 -0.15
18 -0.15
19 0.28
2 0.77
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.06
27 0.15
28 0.15
3 -0.65
4 -0.23
5 -0.42
6 -0.15
7 0.23
8 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
5 2 4 5 6 7 rings
6 6 7 8 10 11 12 rings
6 9 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0052425900000001

> <PUBCHEM_MMFF94_ENERGY>
74.2133

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.476

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17611518203364137051
10498660 4 18411138082230866997
10764073 3 17480830075894539314
10871710 139 14960215620125872696
11140007 195 12902093212204812857
11221954 11 18339926046635753960
11471102 22 13408459200852939558
11640471 11 17750783531633381050
11725454 13 17271420698861541824
12363563 72 11743840209889969781
12400797 245 9006765458759821472
128993 33 18265074503536422137
13134695 92 17901658272299811002
13294875 104 18335139735487202058
13464513 79 9150873006416041640
13464514 151 18411427193780294438
13764800 53 18043542813386424667
13965767 371 17604137160321711829
14251732 17 18271512174735820576
14251764 30 13768753570512774688
14429115 67 11602836721979674785
15295992 7 18041850501940561499
15664445 248 14260481683218312891
17349148 13 11386360410458630427
17492 54 16476527796492052549
17980427 23 17698121180923085074
18186145 218 18200600190040649785
18522851 12 10807389583780956061
18981168 100 18115325447881257931
192875 21 17974547384895979677
19752476 56 18130505211025799401
19765921 60 18340195375824500243
20291156 8 9727635033484782697
20361792 2 11527957754617346043
21452121 199 11240004434284721274
21731516 1 11167953475538833379
23419403 2 11002543775612525426
23557571 272 17974295614092955603
238 59 17274826912564180340
474 4 18187077330806052941
49207404 50 17822872891829887217
5262128 65 17417264125430997141
526903 126 18341610490276076377
568465 68 12613569391034243512
6442390 28 18117584966163085891
7808743 9 17970927758342486004
81228 2 17541690612255350746
84936 182 18411131411903602113
8988823 20 13118582787380951477
9981440 41 18193825158024581386

> <PUBCHEM_SHAPE_MULTIPOLES>
365.22
6.46
2.78
1.56
3.42
0.29
0.13
5.49
0.98
0.38
-0.32
-0.76
-0.17
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
801.252

> <PUBCHEM_SHAPE_VOLUME>
199.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$