17756814
  -OEChem-04192404533D

 33 35  0     1  0  0  0  0  0999 V2000
   -1.3362   -1.9000    0.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -3.4959    0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559    1.4290    0.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -0.3224   -1.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4530   -1.8531   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455    0.1570   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486    0.2742   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -0.6496    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    0.5008   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -2.4851    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    1.4106   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    0.5965    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -0.2362    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    1.0498    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994    1.8330   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063    0.1640   -2.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124    1.0102    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076    1.1454    1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    1.3719    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    0.0023   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -2.2320   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -2.2298   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    2.0648   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    0.4231    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6738   -0.8759    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139    1.2337   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    2.8089   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831   -0.8834   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389    0.8133   -2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    0.3107   -2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128    1.3928    2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3588    1.7986    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9112    2.3139    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17756814

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
5
7
6
8
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.23
10 0.66
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.14
17 0.08
18 -0.15
19 -0.15
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.53
31 0.15
32 0.15
33 0.45
4 0.29
5 0.06
6 -0.14
7 -0.14
8 0.08
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
010EF28E00000002

> <PUBCHEM_MMFF94_ENERGY>
60.1848

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18265916699273117133
1100329 8 14162537599711774240
11132069 177 18335421279225490109
12716301 132 18336836406287570834
12730499 353 18130517349188218971
12788726 201 17391933825764398890
13134695 92 17478022987700235287
13294875 104 18129367233812935954
13464514 151 17914911841379656089
13538477 17 17678169602129089886
13583140 156 15574718044937010357
13764800 53 18411419548316813321
13878862 14 17689710867013822413
14178342 30 18334021588407460667
14787075 74 17844238743525293841
14817 1 15609044376759478326
15295992 7 18131063870411854520
15309172 13 18334571352199470293
16752209 62 18188767395878532047
16945 1 18189617318297951814
18186145 218 18060146426818798076
18219364 16 16915384527251375456
19049666 15 18130799974899790254
19862831 5 13470407811601834024
20510252 161 18268434701317784697
20600515 1 17039185249655598691
21524375 3 18343012294217742599
21731228 192 18337378409548138210
22112679 90 17532366668052267516
22149856 69 17753903706466574373
23175994 123 17559700389959452380
23402539 116 18124301964291024207
23419403 2 17259125757502078919
23493267 7 17532113689766905530
23526113 38 17845670204416709654
23557571 272 18124888012726113388
23558518 356 17912063251554661685
23559900 14 17825391782584774607
23598294 1 17896895445615338250
25 1 17989487402970943024
27216 239 17484499485077032656
2748010 2 17753329769146812045
276578 36 18408318861254638026
350125 39 17974574593830486149
427121 178 18411143506705502939
45790113 50 15647049356913735668
458136 41 18264503797003816203
58807428 26 18333446530313724963
633830 44 18059856143001625221
6442390 28 18411708711680720131
7097593 13 17313648374670327568
7364860 26 18123750850950796943
77492 1 17095803338391752484
7808743 9 18264492969587104484
81228 2 17978779435189985431
84936 182 18127131862222751721
90316 7 17604139393942206189

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
6.51
2.49
1.56
1.62
2.36
-0.13
-4.7
0.65
0.74
0.58
-1.45
-0.25
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.629

> <PUBCHEM_SHAPE_VOLUME>
200.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$