9568140
  -OEChem-04242415383D

 36 38  0     0  0  0  0  0  0999 V2000
    1.1015    1.5844   -1.0716 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    0.5032    1.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188    0.0060   -1.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -3.3156    0.0584 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    0.5296    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -0.6937    1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    1.8143    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   -1.2490    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409    1.7970   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -0.4088   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172    0.9328   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -0.8893   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155    0.0883   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579   -2.2297   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694    0.2613   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406    0.2193   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452   -0.0638   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059    0.3977    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543    0.0510   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1628    0.6650    1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    0.7249    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0042    0.2989    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923   -0.4616    2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666   -1.4834    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    2.6367    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032    2.0387    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -2.2653    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990   -1.3502   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    1.4479   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    2.8292   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    0.5231    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654   -0.3223   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880   -0.1004   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0392    1.6841    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1946    0.5557    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0093   -0.0323    2.6156 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 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  2  0  0  0  0
  4 14  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  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
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9568140

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
10
12
18
6
19
16
11
2
20
5
14
3
9
15
4
13
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 -0.18
11 -0.14
12 0.02
13 0.17
14 0.54
15 0.47
16 0.05
17 -0.15
18 -0.04
19 -0.15
2 -0.28
20 0.18
3 -0.58
31 0.06
32 0.15
33 0.15
4 -0.56
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 10 11 12 13 rings
5 2 16 17 18 19 rings
7 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0091FF8C00000001

> <PUBCHEM_MMFF94_ENERGY>
21.569

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18410851058018882939
10498660 4 15482399651191446873
10912923 1 18202843275307552365
11545043 162 15936406745796282741
11796584 16 15140956231980389617
12236239 1 17918272047851166855
12596602 18 17917720085067907523
13540713 5 17899968633119807750
13583140 156 16443881947770142190
13631057 29 17986942146066272023
14251764 75 18049166867335512664
14341114 328 18060699498363191409
14528608 73 11887670663351816121
14787075 74 18060128873150198984
15183329 4 8142096347071988451
15188451 53 15574997325443746121
15210252 30 13614521857274711170
15475509 35 16153694407083809152
15788980 27 17095519608641626877
17844677 252 15357699686662712733
1813 80 11314301737550422650
19377110 9 18272936042388657851
19784866 140 10231767698920404660
204376 136 18410011069679393063
20511986 3 17988631957840603221
20739085 24 18260557684200447988
21637258 2 13984652659992975976
221357 26 10447931642303067699
22182313 1 18042104489453632188
22224240 67 18410848884565120667
22950370 63 8646776611672895989
23184049 59 18260260854831198206
23559900 14 15864077559353380782
26918003 58 17894631448664335533
2838139 119 15840407363388898528
300161 21 17917711271763302221
3004659 81 12901546832192976112
34797466 226 14907898335925256537
351380 3 11746933187717827297
42630746 31 18411979152712192326
4340502 62 18412268345834895395
465052 167 17530686485510041594
474 4 18342174500701193852
5104073 3 18336826497687275619
542803 24 17703793617714672453
59682541 52 10375598036576585033
633830 44 18202288008591707623
960060 61 9439401341575977784

> <PUBCHEM_SHAPE_MULTIPOLES>
399.61
13.41
2.04
1.32
13.28
1.41
0.35
-4.24
6.35
-2.28
-0.12
0.68
-0.28
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.157

> <PUBCHEM_SHAPE_VOLUME>
224.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$