289794
  -OEChem-05052405133D

 26 27  0     0  0  0  0  0  0999 V2000
   -2.2549   -0.1131    1.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6780    0.8447    0.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102    0.5192   -0.4008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499    0.1503   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010   -0.7446   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895   -0.3529    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377   -0.2796   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -2.1159   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    1.5335   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -1.7361    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405    0.5421    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -2.6107    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    2.4081   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717    1.9134    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    0.0416    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.0747   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    0.5681   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434   -2.8124   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330    1.9800   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856   -2.1450    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    0.1777    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -3.6783    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    3.4763   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922    2.5950    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094    0.7711   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947    0.0211    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
289794

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.57
18 0.15
19 0.15
2 -0.44
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.37
26 0.4
3 -0.39
5 -0.14
7 0.2
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 donor
6 4 5 6 8 10 12 rings
6 4 6 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00046C0200000002

> <PUBCHEM_MMFF94_ENERGY>
42.5938

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18341898467590504441
10967382 1 18410287000011346172
10980938 120 18409725157895704149
11471102 20 18409441458152327533
11471102 22 18261395524560144738
11640471 11 17846504720709486225
12202030 40 14131265951477640096
12346645 6 18411980239169911550
12491281 212 18047468113200542576
13140716 1 18264759025778227178
14790565 3 18408893949287752804
15309172 13 18335979882307815980
15501101 241 18187082806472481463
15775835 57 18130506422216710281
15906896 17 17840302547168370334
16945 1 18336814360505095182
18186145 218 18342454854707251813
19049666 15 17679010509512726549
193761 8 17762046650081878764
20157964 124 18339073797356474653
20510252 161 17404017523204311544
20559304 39 18340771425053484553
20871998 22 17981323391933480518
21041028 32 18049998896804502594
21524375 3 18199185268403581493
21639500 275 18338779179014648509
22854114 111 18411699885374908837
2334 1 17904191882587681796
23557571 272 14045443588720037357
23558518 356 17974847586405224486
25 1 18410009974752571052
2748010 2 18192427687631089094
276578 36 18341898519071992288
305870 269 18410572937285016948
3060560 45 18201722799623106366
474 4 18411698815917626137
63268167 104 18341888601981904360
6333272 397 18339079414461333107
7364860 26 18342459196987876598
77492 1 17774707710922001551
81228 2 17254832495523769038
8272917 22 18340492171033697973

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
5.65
2.56
0.86
6.32
0.65
0.03
-2.86
1.31
-1.94
-0.05
0.34
0
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.865

> <PUBCHEM_SHAPE_VOLUME>
160.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$