10518
  -OEChem-04242419203D

 36 37  0     0  0  0  0  0  0999 V2000
    0.3212   -0.2391    2.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    1.3599   -2.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -2.0939   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -1.1438    0.9742 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762   -0.3622   -1.2044 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    0.6969    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    0.3385   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -1.0685   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -1.8784    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    2.1367    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944   -1.5121   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017   -0.1208    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    1.2451   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389    1.0202   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -0.2508    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972    0.6147   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    2.5149    0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265   -1.2574   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -1.0294   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -1.6393   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -2.9366   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -1.7985    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    2.2763    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445    2.8676   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287   -2.2456    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107   -1.6146   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056   -0.0228    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879   -0.0285    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    2.2590    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857    1.9429   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429    0.8773   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    1.8710    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679    2.4823    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    3.5410    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -1.7885    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023   -0.4291   -2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10518

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
4
3
10
9
11
6
7
8
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
13 -0.29
14 0.14
15 0.57
16 0.57
18 0.69
2 -0.57
29 0.15
3 -0.57
35 0.37
36 0.37
4 -0.49
5 -0.49
6 0.26
7 -0.28
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 5 6 15 16 18 rings
7 7 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000291600000001

> <PUBCHEM_MMFF94_ENERGY>
39.6217

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.638

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18342459274286673340
10922049 32 17910389825238936688
11471102 22 15626215771851475762
11578080 2 17534030057389268028
12326174 3 14996268232637784513
12423570 1 15098352441717171208
12592029 89 18057038223901946072
13134695 92 16773217518660190377
14648413 74 18342733057056195097
15219456 202 18129660940666653161
16752209 62 18262502707859386935
16945 1 18193264209246233985
17804303 29 18411983516514944487
18186145 218 17748819740022185175
20233049 118 18264765450685714125
20600515 1 17489316243580794866
21501502 16 17916577786485071215
22802520 49 18265061395507335603
232386 152 18412826867418396543
23419403 2 16106892676375991075
23559900 14 18199181785939815950
2748010 2 18337094761729575205
3060560 45 16225764155298837559
528886 8 16660653903528269832
568465 68 17131833140333213759
5845 1 12363416798774521728
7364860 26 18270396212692093568
74978 22 18342454859492666751
81228 2 17271184015755966664

> <PUBCHEM_SHAPE_MULTIPOLES>
342.86
5.43
2.31
1.45
3.82
0.33
-0.09
-1.91
0.3
-1.13
-0.2
-0.81
0.24
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.422

> <PUBCHEM_SHAPE_VOLUME>
189.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$