9568644
  -OEChem-05092416173D

 27 29  0     0  0  0  0  0  0999 V2000
    1.2769    1.8263    0.5421 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    0.3903   -1.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    0.2045    0.7874 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -3.2464    0.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221    0.4976   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186   -0.7880   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862    1.7026   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -0.2350   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403    1.1228    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -0.7478    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100    0.2745    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -2.1235    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955    0.3165   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638    0.2626   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393    0.1031    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621    0.1317    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0502    0.3083   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    0.4341   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996    0.6248   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688   -1.2798    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830   -1.4898   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    2.5765   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    1.9596    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957    0.4563   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318   -0.0201    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0819    0.0354    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7662    0.3917   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9568644

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 0.02
11 0.17
12 0.54
13 0.47
14 0.05
15 -0.15
16 -0.15
17 -0.01
2 -0.28
24 0.06
25 0.15
26 0.15
27 0.15
3 -0.58
4 -0.56
6 0.18
7 0.18
8 -0.18
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 8 9 10 11 rings
5 2 14 15 16 17 rings
5 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0092018400000001

> <PUBCHEM_MMFF94_ENERGY>
35.0329

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18408037421080972377
10693767 8 18059293137409178990
11471102 20 18411699885248412304
11796584 16 14405193845498733588
12236239 1 17561368374314879433
12730499 353 18334299760269633611
13836976 161 18408325497021406014
13862211 1 18340768127278698210
14251717 144 18412824664105415618
14911166 2 18341339959208241252
15375358 24 17967532363793924635
15885798 251 9943535106634269790
17834072 33 17917708032978029525
18186145 218 18342452677158949384
19784866 240 14979417066729431836
200 152 18202565064416549801
20344682 1 17894912927397813724
204376 136 18336830878453625131
20645477 70 18335700498901343098
21054139 6 18270949258799538575
21618674 57 12823302295037150399
22289505 5 18262788563233728557
22713019 99 18272379650707710182
231179 274 17967246498822664592
23402655 69 18341328920746839973
23557571 272 16950846899609261367
23559900 14 16878226377150978610
25 1 18410011039556489178
2871803 45 18340769251932116004
29717793 49 17346599651533673637
3060560 45 18410571790808304510
3071541 37 18335140860789667554
33824 294 18408886217792095322
3759504 43 17968101988105860258
4047638 21 18040436603107310104
4072396 5 18261377932964879482
4990 188 17775291564254392588
633830 44 18201726158123747709
81539 233 18187081737110377738
8272917 22 18269839727155037175

> <PUBCHEM_SHAPE_MULTIPOLES>
337.87
10.7
1.98
0.91
8.45
1.6
-0.08
-2.71
-2.24
-1.91
0.18
0.62
-0.11
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
730.119

> <PUBCHEM_SHAPE_VOLUME>
187.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$