43616566
  -OEChem-06192423213D

 35 36  0     0  0  0  0  0  0999 V2000
    3.5243    2.1037   -0.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -2.0452   -0.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278   -1.1353   -0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345    0.0628    0.0952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    1.0038    0.1422 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -1.2125    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766   -0.8933    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533    0.2419   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.9643   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    0.2896    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337   -0.7700   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447    1.5872    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -0.5320   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    1.8252    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224    0.7656    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -3.0638   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9358    0.0740   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2744    0.7287    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921    0.0053   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390   -1.9044   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -1.6278    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.7549    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135   -0.5405    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105   -0.1305   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7402    0.9056    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    2.4315    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -1.3482   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913    2.8405    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.9786    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361   -4.0102   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -2.9204   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -3.1721    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323    1.8015    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3605    0.4919    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3809   -1.0686   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43616566

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
10
4
9
5
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.12
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 0.12
16 0.28
17 0.62
18 -0.14
19 -0.3
2 -0.36
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.57
33 0.15
34 0.15
35 0.15
4 -0.48
5 -0.55
6 0.3
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0299893600000001

> <PUBCHEM_MMFF94_ENERGY>
71.0768

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18336541638508521703
10906281 52 18264790808462468385
11578080 2 17200783686589125698
12236239 1 17917992763487215921
12592029 89 18409449141928337746
13140716 1 18269547398257867091
13533116 47 17022894602184526138
13760787 5 18408878555696819093
13836976 161 18408045113003207862
13862211 1 18412821374302976115
14178342 30 17909261387005922192
14790565 3 18412832395279066289
15196674 1 18338516442990903299
19591789 44 18339641251754669039
19784866 9 18411136905398901611
200 152 18273492356432918937
20028762 73 17916861447727646135
20645477 70 18335138648512115091
21267235 1 18411144601642763770
21421861 104 17900824851502744203
23402539 116 18201431497576196558
23559900 14 18129662023657931296
3004659 81 18334295357827811124
335352 9 18410857672801327630
34797466 226 15913329134526378217
34934 24 18266456684627159288
350125 39 18410291389505358992
4072396 5 18338506461244340547
42630746 31 18343585101116021951
465052 167 18186524284593581402
474229 33 18411419509936427075
5104073 3 18410013281835204713
537710 114 18413109463518909640
5486654 2 18341897397969477094
58051976 378 18342177726400929431
59755656 215 18341900632444380934
69090 78 18409728474053607234
9999458 23 17967814951162130518

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
11.44
2.2
0.69
10.09
1.1
0.01
-1.15
0.03
-0.84
-0.26
-0.3
-0.02
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
766.631

> <PUBCHEM_SHAPE_VOLUME>
203.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
