59015021
  -OEChem-04232413503D

 33 33  0     1  0  0  0  0  0999 V2000
    4.8518    0.0867   -0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    1.0903   -1.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437   -0.2428    0.2008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9786    0.8705   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224    0.5459   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -0.0550    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -0.3789    0.6271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6897   -1.5587   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3900    0.2046   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109    0.8941    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   -0.1030   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346    0.5937    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574   -0.4033   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157   -1.8895    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359    0.3452   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064   -0.4235    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196    1.8031    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331    1.0931   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -0.0104    1.6215 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -1.9974   -0.2631 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.4569   -2.2980   -0.2825 H   1  0  0  0  0  0  0  0  0  0  0  0
   -3.7120   -1.4183   -1.6248 H   1  0  0  0  0  0  0  0  0  0  0  0
   -5.5898    0.3851   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0930   -0.5576    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006    1.1295    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    1.3976    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.3761   -1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    0.8712    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119   -0.9093   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994   -2.3000   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453   -2.4397    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443   -2.0907    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4294    0.5615   -0.7666 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  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  ISO  4  19   2  20   2  21   2  22   2
M  END
> <PUBCHEM_COMPOUND_CID>
59015021

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
27
11
36
23
35
31
3
25
21
12
15
7
6
24
32
5
29
9
18
2
26
8
10
17
22
4
19
14
20
30
16
13
34
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
15 0.66
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
33 0.5
4 0.14
5 -0.14
6 -0.14
7 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03847F6D00000001

> <PUBCHEM_MMFF94_ENERGY>
31.8952

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 15913316996995817605
11287383 113 17240489130295454753
11401426 45 14562529591794266001
11543360 7 18114180864966761301
11769659 78 18335974281718194707
12032990 46 16988848288838744437
12119455 92 16660640778308550114
12236239 1 18341896277579059732
124424 183 17918269866482546867
13760787 19 18411417302302053479
14289901 80 18261392226146756241
15048467 5 18407760339539450221
15242433 33 18410573976994338563
16945 1 16845280610203405201
17804303 29 17775000237150127875
17834072 33 18186802512938746599
19026448 5 18261674779223542065
19422 9 18337671914712414147
200 152 18186521003433550912
20279233 1 15430042036858031776
20281407 28 18272929432054018739
20281475 54 18412819192686488555
20528008 55 15936413359644783772
20645477 70 17822287929520571642
20871999 31 18187916297212300303
22094290 60 18342176648580714577
22485316 2 18411414012483594923
23402539 116 17313098657278984229
23402655 69 17821723901677720581
23557571 272 18339645542321723933
23559900 14 15068346696691657938
2748010 2 16198753389268100745
300161 21 18335411370682846221
3286 77 16516235229069056850
465052 167 17846217786919175519
58051976 378 18334295366111946566
69090 78 16950282922699817619

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
9.21
1.27
1.12
3.48
0.46
0
1.07
-0.81
0.12
0.19
-0.57
-0.13
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.668

> <PUBCHEM_SHAPE_VOLUME>
173.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$