17161
  -OEChem-10091913113D

 36 36  0     0  0  0  0  0  0999 V2000
   -1.4854   -2.2091    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    2.2089    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    0.2309   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324   -0.2309   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    0.1654    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -0.1656    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742   -0.4709    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -0.4681   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914    1.6990   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741    0.4712    1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856    0.4681   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -1.6989   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130   -1.1825    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130    1.1825    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633   -1.2570    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953   -0.0889    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5511   -0.2885    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535   -1.5575    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563   -1.5537   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -0.0787   -2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648   -0.2922   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664    2.2414   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    2.2426    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881    1.7500   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951    0.0894    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509    0.2886    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    1.5578    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    1.5537   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    0.0785   -2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    0.2924   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -2.2415   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663   -2.2424    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -1.7498   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    2.2730   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380   -2.2729    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17161

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
13 0.54
14 0.54
15 -0.14
16 -0.14
2 -0.57
3 0.14
35 0.15
36 0.15
4 0.14
5 -0.12
6 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
4 3 7 8 9 hydrophobe
4 4 10 11 12 hydrophobe
6 5 6 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000430900000001

> <PUBCHEM_MMFF94_ENERGY>
50.8943

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18339634530368175671
10130415 120 18260825973679878354
10608611 8 18412541041550306400
10967382 1 18410574023911651846
10980938 120 18409166584672498818
11132069 177 18341043047443718530
12032990 46 18337116674283525642
12251169 10 18410855503077834968
12382932 28 18342170107250207258
124424 183 17894620444499024947
12932764 1 18130792243462668290
13140716 1 18194682789683528153
13172582 1 18410575067483209874
13221675 6 18408323284870635691
13296908 3 18187651284048922906
13581323 91 18260271884027814675
13583140 156 17023454347918504465
13675066 3 18410575058893275384
13760787 19 17022907834678188075
13760787 5 18335143072301887487
14144814 61 18410855464423129267
14178342 30 18268413810866395642
14325111 11 18410855430105660193
14911166 2 18410855464423129462
14993402 34 18410856555350097279
15196674 1 18410573955086680068
15309172 13 18343024363355497075
15442244 35 18411980226411597154
15536298 74 18201996621078377512
15653759 3 17749114413158856193
16945 1 18410855485897965570
17844478 74 17967542280725802321
18186145 218 17704075079326283968
18522853 295 18411427180795406102
19422 9 17822017496888434696
200 152 18131058356206427309
20279233 1 18342451565078781458
20281475 54 18334860519299045230
20645476 183 17968677002411419606
20645477 70 18270956830504894166
21267235 1 18410582759859833830
21501502 16 18194402427103346782
2334 1 17906171007274582018
23402539 116 18199739272235647742
23463225 33 18335984147442553326
23493267 7 17531810143269804545
23559900 14 18342177748688077662
25 1 18045211653526799869
2748010 2 18122344575367381245
296302 2 16917064490528924504
5104073 3 18410573955086681056
633830 44 17894917278178617751
69090 78 18131061662777707967
7364860 26 18198624526443723392
74978 22 18338797926219776076
9709674 26 18343581862890061294

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.97
1.88
1.01
0
0
0
0
0.01
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.064

> <PUBCHEM_SHAPE_VOLUME>
182.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$