59894510
  -OEChem-05102417003D

 33 34  0     1  0  0  0  0  0999 V2000
    2.8795    1.5375    1.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    1.8501   -0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -0.8902   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -0.4237    0.2930 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9394   -0.8706   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858    0.3109   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    0.2763   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -0.8341    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -1.9965    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -0.9189    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -1.9798    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628   -0.7996    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632    1.4565   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198    0.3473    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    1.0947    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    1.4732   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3718    0.3669    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -1.9155   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649   -0.2911   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -0.8267    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    1.1522   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203   -2.8952    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745   -0.5683   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917   -2.0129    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -0.5477    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -2.8712    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411   -1.6757    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164    2.3479   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9009    2.3719   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162    1.3842    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5742   -0.2346    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9586   -0.0315   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    2.5172    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59894510

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
8
15
19
10
12
14
17
7
13
20
6
18
2
3
16
11
9
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 0.66
16 -0.15
17 0.14
2 -0.57
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
33 0.5
4 0.06
5 -0.14
7 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0391EAEE00000001

> <PUBCHEM_MMFF94_ENERGY>
42.4074

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.531

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410572855601556164
10646746 165 18408604734156553390
11132069 177 18333173869010546239
11543360 7 16702013201864853319
12119455 92 17917990559710310838
12236239 1 16370732508357356238
122479 349 18411701018982732234
12251169 10 18259702298534485470
12403259 226 18190738626916254260
12403259 415 18335135358509345749
12596602 18 16226056620949217689
12824470 246 14853030562716074659
13081056 2 18411702066996677733
13140716 1 18116445906539238059
13533116 47 17096078096192840531
13583140 156 16226590983790006797
14787075 74 18342173410396542681
15196674 1 18408888472544131767
15295992 7 18130781300313325026
16945 1 18114196211270246327
17804303 29 18334298622150850774
17834072 33 17632571674231134629
18186145 218 18343304729945555494
19862831 5 13398633857045501772
20528008 55 18410854369443903999
212847 35 18342178869073356544
21524375 3 18413388713465301062
22854114 59 18410014316948676357
23402539 116 18334009493684876023
23557571 272 18198637711697845271
23559900 14 18410018732243856166
2748010 2 17898860045804454047
351380 180 18412822465013568786
3524813 1 18412256207967289944
4072396 5 17604139355730046523
4463277 69 12324237239506187377
474 4 18343866631958799985
5104073 3 18409450322964963515
5374978 207 18186803582111471913
53812653 166 18410011000849035855
6333272 397 18335422369693372564
69090 78 18342736321384476951
7364860 26 18122342380682109310
7808743 9 18121220050531217756
90316 7 16805316665659238517
9999458 23 18040437685655411558

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
9.2
1.93
0.92
0.7
0.04
0.12
-2.32
1.74
-0.58
0.08
-0.33
-0.21
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.379

> <PUBCHEM_SHAPE_VOLUME>
189.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$