10184
  -OEChem-10091909173D

 28 31  0     0  0  0  0  0  0999 V2000
    0.5033    2.5621   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744    0.2610   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643   -0.9391   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -0.6420   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746    0.2972   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    0.7482    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382   -0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1917   -2.1552   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -2.1569   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -1.4729   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    1.3533    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462    1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -0.9880    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588   -0.8861   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128    0.5130    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8402    1.4219    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870    0.1912    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -3.0946   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038   -3.1175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879   -2.5533   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131    2.4308    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758    2.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -1.9385    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -1.5200   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4117    0.9409    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200    2.3403    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5722    0.1472    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10184

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
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 0.09
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
6 0.09
7 0.4
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
5 2 3 4 6 7 rings
6 2 3 5 8 9 10 rings
6 4 6 11 12 15 16 rings
6 5 8 13 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>
000027C800000001

> <PUBCHEM_MMFF94_ENERGY>
66.2537

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.56

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412816984719980959
10411042 1 16177071506317800070
10608611 8 18340203093701330688
10616163 171 18339927133457717246
10967382 1 18410573955118367558
11132069 177 18411132532916439928
11471102 20 18410289211724285798
11578080 2 16843031198613499235
12011746 2 18408601453075813709
12403259 226 18339636858477807497
12403814 3 17603581924229443213
13132413 78 18411982463847153804
13140716 1 18338516322425721378
13221675 6 18408884061644529651
13380535 76 18411702080008530927
13862211 1 18410568470461377059
14178342 30 17979617246418958602
14790565 3 18339089176801372761
15196674 1 18410855460144012039
15230672 131 13146694568332527091
15375358 24 18343864420277456814
15442244 35 18410855451807239602
15536298 74 18342457041156763506
16945 1 18194683906390939846
17804303 29 18411422838319582805
1813 80 17168142317702630078
18186145 218 18335700503327789540
19591789 44 18337390444015268579
200 152 18060412526366249717
20510252 161 18272090465700480425
20645477 70 18342176631200561006
21029758 11 18343015605890852257
21267235 1 18410583880867260682
21501502 16 18265897054044953062
221490 88 18263932213891875427
2334 1 18410856568250842658
23402539 116 18272362066415248815
23463225 33 18408885118364590598
23558518 356 17827637276916970819
23559900 14 18343019965894424902
2748010 2 18411139116969403454
3004659 81 18261963934620344558
335352 9 18338798884081957438
34934 24 18411131468186660554
350125 39 18410579522113661353
4214541 1 18410856555371241505
474 4 17169276038608203948
495365 180 17418078949968576426
5104073 3 18410293622576584851
69090 78 18341891904849003111
7364860 26 18197779014749605112
77779 3 18410294713514081838
7832392 63 18340201994231881374
8809292 202 18261958543375785979
9709674 26 18413113882919217366
9981440 41 17254555418399170744

> <PUBCHEM_SHAPE_MULTIPOLES>
364.56
8.06
2.25
0.61
0.51
0.01
0
-0.71
0
-0.24
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.587

> <PUBCHEM_SHAPE_VOLUME>
187.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$