638309
  -OEChem-04232415523D

 26 29  0     0  0  0  0  0  0999 V2000
    0.6256    1.5429   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -1.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -3.0683    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154   -0.7155   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859    0.4635   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153    0.5851   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008    1.0470   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -0.6333   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -1.9801   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -1.0319    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    1.7820   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    1.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022   -0.6772    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017   -0.2845    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740    1.1121    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225    1.7478    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069    0.5258    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572   -2.1169    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    2.7407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    2.8968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -1.6235    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579   -0.8015    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103    1.6647    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840    2.6782    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4932    0.5167    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638309

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.28
10 0.81
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
2 -0.23
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
4 -0.09
5 0.09
7 0.05
8 0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
0009BD6500000001

> <PUBCHEM_MMFF94_ENERGY>
50.4085

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.677

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16969423501017737350
10608611 8 18340766056677005328
10616163 171 18411139177146899007
10967382 1 18410575041755623460
11132069 177 18410851066429547504
11471102 20 18410852122959749916
12173636 292 18411133683841159468
12592029 89 18336267842648480667
12644460 14 18117283553615436019
13140716 1 18410008810552800368
13380535 76 18409449167893138115
13583140 156 16878212143360353497
138480 1 17618222806396314019
14178342 30 17977367650065596208
15042514 8 18193279826017036187
15196674 1 18410855464465333605
15309172 13 18410864269327632243
15442244 35 18410008798021222130
15536298 74 18342458123472652404
16945 1 18194683661688560777
18186145 218 18271534112890632884
19591789 44 18410575063209770206
200 152 18131343112417099045
20510252 161 18343587360426990921
20645477 56 18338514256921452792
20645477 70 18271243820182579134
21267235 1 18410582785555472786
21501502 16 18266455589225622686
21524375 3 18412262835143798295
2334 1 18410856598389629152
23366157 5 17898014533794285426
23402539 116 18343293790616542365
23402655 69 18343581832624752172
23463225 33 18335419028393341618
23559900 14 18272933817711330954
25 1 18337951195029375711
2748010 2 18410017649474046046
3004659 81 18262248703900268414
3091708 16 9193814394326514683
335352 9 18194402195248985662
34934 24 18338229466588231016
350125 39 18337677524193247921
4214541 1 18410575080373750144
43471831 8 18335417920123429115
474229 33 18410575128188083147
495365 180 17346306138153541800
4990 188 18059863839656444228
5104073 3 18410293622581937561
54173680 148 18048880985194212123
58051976 378 18341328881986574525
6138700 20 18194969535477440342
633830 44 18272090457026052453
69090 78 18412823616048979894
7364860 26 18196935461476249151
77779 3 18410576188533276332
81228 2 17833252500080320091
9709674 26 18341337768210833782

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
7.95
2.36
0.6
0.34
0.99
0
-2.76
0
-0.11
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.311

> <PUBCHEM_SHAPE_VOLUME>
182.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$