9568645
  -OEChem-04262415263D

 33 35  0     0  0  0  0  0  0999 V2000
    0.7571    1.6752   -0.8953 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    0.5287    1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    0.1405   -0.8852 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174   -3.2839   -0.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    0.3789    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492   -0.8462    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859    1.6998    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494   -1.2914   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227    1.8007   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -0.3988   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811    0.9625   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256   -0.8428   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    0.1800   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -2.1913   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    0.3294    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533    0.3201    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221    0.1329   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6961    0.2323   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4646    0.4736    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6888    0.4931    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992    0.1975    0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -0.6629    2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064   -1.6757    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    2.5063    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    1.8755    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063   -2.3167    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0033   -1.3409   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673    1.4994   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    2.8549   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.5063    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063   -0.0525   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6624    0.1397   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1074    0.6223    2.0049 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 19  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 20  1  0  0  0  0
  5 21  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
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9568645

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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 -0.15
19 -0.01
2 -0.28
3 -0.58
30 0.06
31 0.15
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>
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>
0092018500000001

> <PUBCHEM_MMFF94_ENERGY>
21.0864

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18411978053295340851
10498660 4 15194735502148123017
11796584 16 15213301906723333881
12236239 1 17918270944266072415
12730499 353 12751239233073559061
12916748 109 15913331295031655721
13140716 1 18263354949598498490
13540713 5 17973433593372285030
13631057 29 17916010443397934671
13675066 3 17603583040894611597
14252887 29 18261112924644997674
14341114 328 17918274251085130073
14787075 74 17989199369584323033
15183329 4 10737274758824316147
15210252 30 12823292403480087474
15475509 35 16370991980986925608
15788980 27 17313100865240314413
1813 80 11386360422314864979
19377110 9 18131079242706474939
20028762 73 18343014497684509951
204376 136 18411140259731572935
20645477 70 18260266317924285559
20739085 24 18261968353197355628
21054139 6 18271232933232041143
21267235 1 18188768346052553266
21637258 2 14707197821455362984
22079108 93 18201434817817998643
221357 26 10159700166771570987
22182313 1 18115573852026534308
22224240 67 18412537730204231379
22854114 59 18409730651412239205
22950370 63 8502377741223456209
23184049 59 18333729122108201612
23557571 272 16660923254213211903
23559900 14 16153438237610988670
23622692 88 18334289877797655582
25147074 1 18190452960610748974
26918003 58 17967817145953741785
2838139 119 15338533030358958616
300161 21 17917993846299158829
33824 294 18335140860409911375
34797466 226 15051733135746112249
351380 3 11746935391194292713
4072396 5 18187639185125887513
42630746 31 18413388717812775694
4340502 62 18341898506509090667
465052 167 17749113266313086194
474 4 18272089417612148929
5104073 3 18336826501924116787
5281201 14 11887681662377666849
58807428 26 18335688465041361330
633830 44 18131077021480233269
960060 61 9079112271806119136

> <PUBCHEM_SHAPE_MULTIPOLES>
379.03
11.92
2.1
1.12
11.41
1.43
0.22
-3.39
4.51
-1.91
-0.27
0.16
-0.19
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.769

> <PUBCHEM_SHAPE_VOLUME>
212.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$