10639
  -OEChem-05052414583D

 33 35  0     0  0  0  0  0  0999 V2000
   -2.9175   -2.5769    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -2.5628    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    2.7791    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -2.7212   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    1.3464    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.8418    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730   -0.5542   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -0.6260   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    0.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -1.3391   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    1.5548    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269    1.5739    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -1.2180   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -1.3582   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441    1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925   -0.4844   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    0.7002   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918   -0.6927   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    1.6890   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035    0.5364    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103    2.6612    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954    2.5197    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9476   -1.0046    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -1.3046   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5261    1.9157    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089    2.6298   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318    1.1319   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -2.9945    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -3.0290   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6631    1.2148    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759   -0.0683   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758   -0.0694    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10639

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.53
10 0.4
11 0.4
12 -0.15
13 0.08
14 -0.14
15 0.08
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 0.14
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
29 0.45
3 -0.57
30 0.45
4 -0.53
5 -0.36
6 0.09
7 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
57

> <PUBCHEM_CONFORMER_ID>
0000298F00000001

> <PUBCHEM_MMFF94_ENERGY>
74.6148

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.639

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17401769017668556710
10493431 412 18340494383184858009
10498660 4 18410859849875044732
10616163 171 18411420656460625583
10967382 1 18338798914099203335
11132069 177 18410291415026807793
11471102 20 18411134697432329012
12011746 2 18412824689780423516
12236239 1 17822009830936488980
12403259 415 18129943511255637720
12403814 3 17603580824934223181
12788726 201 17417254204325920353
12838862 33 18338497690979507861
13132413 78 18340487858554463965
13140716 1 18336829680400654843
13214271 11 18341893021534952695
138480 1 17690279313591270723
14790565 3 18337679731817416420
15196674 1 18410855451548945607
15442244 35 18194964028590310322
15536298 74 18342459201441008382
1601671 61 18410292510417794824
16087824 20 18412260667646797239
16945 1 18122344846272203939
19591789 44 18195246839391351784
19784866 170 18408887334530831088
200 152 17989203763256699741
20510252 161 18271808973491354392
20642791 178 18115881860852867452
20739085 24 17976569133893938513
21267235 1 18337962297435738571
21279426 13 18340491063053611198
21421861 104 17897155836966962730
22182313 1 18270704024487781103
2334 1 18410856585641896803
23366157 5 18041847186695807042
23402539 116 18342733048561050348
23402655 69 18343299253867553861
23463225 33 18409166584513924853
23557571 272 18272660090033014558
23559900 14 18342176636033169494
2748010 2 18411140229582347327
335352 9 18410856512864752086
34934 24 18410570669626739115
350125 39 18266182906331933457
3545911 37 18411139125612254317
4214541 1 18410574006626560449
474 4 17822015341152553164
5104073 3 18409448076697015810
58051976 378 18412545388305175436
59755656 215 18340210692094518198
7364860 26 18269556048876174774
7832392 63 18411979174197493559
9709674 26 18411986861941377974

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
9.42
2.67
0.59
3.18
0.91
0
-3.18
0
-0.66
0
-0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
906.006

> <PUBCHEM_SHAPE_VOLUME>
211.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$