59253450
  -OEChem-05082405073D

 33 33  0     1  0  0  0  0  0999 V2000
   -4.5919    0.9448   -0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416    1.8956   -0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    0.4740   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645   -0.7254    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -0.6770    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -0.5872   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -0.5397   -0.1759 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2959    0.3050   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555    1.8049    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -0.0497    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -1.2591   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866   -0.0048    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -1.2142   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408   -1.2586    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    0.8914   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    0.5048   -1.4428 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -1.6590   -0.1755 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.3380   -0.7952    1.3389 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -1.0346   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071    0.2839    0.8032 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.6237   -0.6281   -0.7170 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.8227    1.1289   -0.7400 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.4866    1.7958    1.3386 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.3112    2.0416    0.0274 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.9575    2.6279   -0.1500 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.2820    0.4036    2.0122 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.5077   -1.7486   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    0.4868    1.8214 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -1.6726   -1.9111 H   1  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -0.7271    1.9238 H   1  0  0  0  0  0  0  0  0  0  0  0
   -3.0575   -2.2767    1.1030 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.5152   -1.3295    0.7720 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.9145    1.8679   -0.5163 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  8  16   2  17   2  18   2  20   2  21   2  22   2  23   2  24   2
M  ISO  7  25   2  26   2  28   2  29   2  30   2  31   2  32   2
M  END
> <PUBCHEM_COMPOUND_CID>
59253450

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
22
25
19
3
7
17
9
16
18
4
12
20
2
24
14
5
21
15
13
11
23
8
6

> <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>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
15

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
038822CA00000001

> <PUBCHEM_MMFF94_ENERGY>
31.8892

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 14635166649718928452
11132069 177 15574711400100597346
11796584 16 10735876166843252965
12251169 10 13262404362127071208
12670546 177 17346027969605589853
13214271 11 18334012813298755471
13705890 14 11167939165135122902
13760787 19 18407755932650030810
13760787 5 17346888823017795478
14252887 29 13262674808197549648
14289901 80 17968099771512196202
14911166 2 16988840583751850414
14943859 89 18335419062605400042
14993402 34 15985098609088260359
15209294 21 16805599235567571069
15219456 202 18341057328305306623
16945 1 16845288328254653859
17834072 8 18131357393346609502
18186145 218 17203607120690361954
19026448 4 18261117361098612970
19026448 5 18040709264616139082
200 152 11600007648232391350
201361 129 18041554720269701082
20233049 118 18059850662886775048
20645476 183 18272645779513539150
20645477 56 18260270720429092611
20645477 70 17917151572377879742
20871999 31 17703497908810252375
21119208 17 18131634495788188508
21339142 149 17385730231089390867
21501925 9 11097854086145834010
21652331 79 18335419071174683861
22854114 59 16443062790005933642
23114952 82 17700703860669234229
231179 274 18412826872050869822
23402539 116 18187362168615698823
23493267 7 18411135831346108003
23557571 272 18335149721264812771
23559900 14 18337952282025977506
3545911 37 18259705583973392309
4175511 318 18060700614986032374
474 4 17531251681525727940
4990 188 15698281118236677964

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
8.79
1.56
1.02
3.61
0.49
0.12
2.91
-0.65
-0.4
-0.2
-0.23
-0.19
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.656

> <PUBCHEM_SHAPE_VOLUME>
173.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$