54679512
  -OEChem-04262421283D

 35 36  0     0  0  0  0  0  0999 V2000
   -0.1022   -2.2611    0.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    2.4559    0.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    0.4966    1.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    1.6208   -0.0660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -0.8196   -0.0749 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    0.4875   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -0.7946    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    0.1183    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -0.9537    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    1.4980    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -0.0381    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884    0.6232   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0408   -1.1197    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604   -1.9099   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.9534   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116   -0.0913   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -0.4921   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -1.7593   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295   -0.0143   -2.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -1.1607    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1956   -2.1162   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    1.5939   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -2.9188    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    3.7289   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059    3.1593    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    3.0075   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9655   -0.3517   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573    0.9000   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -1.1959   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4689   -0.3674   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503   -2.6311   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091    0.3282   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647   -0.9910   -2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3168    0.6922   -2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -2.2767    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 35  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679512

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.62
11 0.62
12 -0.15
13 0.3
14 -0.15
15 0.3
17 -0.15
18 -0.15
2 -0.57
22 0.15
23 0.15
29 0.37
3 -0.57
30 0.15
31 0.15
35 0.45
4 -0.48
5 -0.73
6 0.12
7 0.03
8 0.03
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
6 4 6 7 8 9 10 rings
6 6 7 12 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
7

> <PUBCHEM_CONFORMER_ID>
034257D800000001

> <PUBCHEM_MMFF94_ENERGY>
46.8875

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.546

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18337966704673317736
11471102 20 18408887360437700478
11796584 16 16370724812498792042
12236239 1 17918281956773293851
12553582 1 18338535066042932442
12730499 353 17894627042397233059
12892183 10 9295015704089900303
13134695 92 18130500920353288441
13140716 1 18121514706751517112
13760787 5 18262254252142874362
14251717 144 18410859879939802626
14576447 43 18272647991168345927
14911166 2 18335144210726852494
15848700 24 18413108342806375156
16752209 62 18262518087578098248
16945 1 18336844073152223888
17357779 13 18334290946643366389
18186145 218 18040711485509454051
18222031 100 18130784538645085646
18769570 83 15791724205040243492
200 152 18202001019119646299
20645477 70 18337674221188953679
21029758 11 18411984658976368608
21267235 1 18340503200452224466
21637258 2 16343426103391811894
22112679 90 17560256781287050041
221357 26 18335971014018157757
221490 88 18192438691068600907
22289505 5 18261664900650951701
22393880 68 18188196693910120095
2334 1 17689733269240335280
23402539 116 18341335479251480814
23402655 69 18410012139089294031
23419403 2 17843372190570608568
23493267 7 16370728149144951065
23557571 272 14189309135926987443
23559900 14 18339924930587510536
25 1 18187076252932766075
2748010 2 17833288780090932632
2871803 45 18409449150718504774
3009799 131 18261381231262404900
34934 24 18338514257190250722
46194498 28 17822854320296152565
5281201 14 18186800318432004733
59682541 52 18267281219816809183
602551 16 15267059272241424055
7364860 26 18270407221294854920
7471813 234 17917706915886073777

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
8.69
2.41
1.16
6.37
1.21
0.23
-2.66
4
-1.85
-0.09
1.53
0.04
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
770.706

> <PUBCHEM_SHAPE_VOLUME>
202.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$