51191783
  -OEChem-04252404383D

 32 34  0     0  0  0  0  0  0999 V2000
   -2.9656    0.9466   -0.8956 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647   -1.8863    1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171   -0.2721   -0.1259 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    1.3071    0.6014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864   -0.4388    0.8808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -0.8120    0.9651 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    0.2069    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831   -1.0025    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    0.2341   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794   -2.1635   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011   -0.9336   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -1.0937    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -2.1294   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    1.4512   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6824    1.0781   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801    0.4716   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -0.1651    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737    2.5866    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    2.4620    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5687    0.1527   -1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -3.1003   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265   -0.9177   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -3.0293   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214    1.5208   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2129    1.3190    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5555    2.0279   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748    0.3334   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944    3.5357    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334    3.3156    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7668   -0.7868   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5276    0.6362   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889   -0.0899   -2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  3 27  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51191783

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 -0.15
11 -0.15
12 0.54
13 -0.15
14 -0.15
15 0.18
16 0.2
17 0.44
18 -0.15
19 0.16
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
27 0.37
28 0.15
29 0.15
3 -0.49
4 -0.62
5 -0.34
6 -0.34
7 0.31
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 20 hydrophobe
1 3 donor
1 4 acceptor
1 5 acceptor
5 1 5 6 16 17 rings
6 4 7 9 14 18 19 rings
6 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
030D1FE700000001

> <PUBCHEM_MMFF94_ENERGY>
48.9127

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.628

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18041564637744546777
10411042 1 17980201881916081934
10498660 4 17676765384104781653
10693767 8 17774169990066017806
11089746 13 18261385620782499239
11471102 20 18342179964305652770
11595378 159 14851880310291935509
12236239 1 16988564576199916311
12403259 415 18187376453729406723
12730499 353 18408328791293236763
12769317 202 18271523212432772424
12969540 114 18041545989329279639
13402501 40 18260828219510469916
13836976 161 17704069577515759630
14170010 4 18272083886390539026
14528608 73 18410287013370923951
15003188 100 18335416911401999229
15081414 286 18337120032985471965
17834072 33 18273491287075629263
17844677 252 18270968951551306693
18186145 218 18260833678450319674
20612939 158 18342744009264861436
20645477 70 18273215266000600350
21033648 29 18040439918790433801
21033650 10 14907363917159904187
221357 26 18340486660322080333
22289505 5 18411981321575815596
23402655 69 18343867727148859212
23424782 7 18334859472498370731
23557571 272 17895767312858297571
23559900 14 17676494904007172891
25 1 18340490066652736192
2871803 45 18335983082069332221
29717793 49 17704073950166636197
3060560 45 18130792235421802214
335352 9 18412827997965174494
341906 21 16298379133307834469
4072396 5 18412535514997898538
42630746 31 18272365378367731716
46194498 28 18272089353282579309
474 4 18339923817689976808
495365 180 18201712998871311176
5104073 3 18113903741271898897
5281201 14 18341334379296657261
5312625 73 18411979200426070871
59682541 52 18272080549153445381
6327066 14 18121777502884627156
633830 44 18335415777219240647
7164475 11 17702676419206057984
7471813 234 17489588914101376608
7808743 9 17605004800024644076

> <PUBCHEM_SHAPE_MULTIPOLES>
389.65
12.45
2.41
1.04
19.37
0.55
-0.03
3.15
3.93
-3.71
-0.16
0.5
-0.24
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
836.714

> <PUBCHEM_SHAPE_VOLUME>
217.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$