59015032
  -OEChem-04262420173D

 33 33  0     1  0  0  0  0  0999 V2000
   -4.5936    0.9424   -0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    1.8955   -0.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    0.4732   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -0.7252    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -0.6761    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -0.5858   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -0.5400   -0.1760 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2965    0.3036   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569    1.8049    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -0.0477    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -1.2591   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866   -0.0025    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -1.2140   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -1.2596    0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427    0.8905   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    0.5031   -1.4429 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.3379   -0.7941    1.3400 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.4245   -1.6594   -0.1736 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -1.0353   -1.1122 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.8237    1.1267   -0.7406 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.6239   -0.6301   -0.7161 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.6077    0.2833    0.8033 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.9593    2.6272   -0.1522 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.3127    2.0419    0.0257 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.4879    1.7968    1.3372 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.2816    0.4062    2.0117 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.5084   -1.7496   -1.7158 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.1592    0.4896    1.8200 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -1.6735   -1.9104 H   1  0  0  0  0  0  0  0  0  0  0  0
   -3.3193   -0.7279    1.9241 H   1  0  0  0  0  0  0  0  0  0  0  0
   -3.0550   -2.2773    1.1033 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -1.3316    0.7727 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.9173    1.8652   -0.5155 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  19   2  20   2  21   2  22   2  23   2
M  ISO  8  24   2  25   2  26   2  27   2  28   2  29   2  30   2  31   2
M  ISO  1  32   2
M  END
> <PUBCHEM_COMPOUND_CID>
59015032

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
11
22
3
24
10
18
20
19
8
17
16
9
5
23
21
2
4
26
15
12
7
14
13
25

> <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>
17

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03847F7800000001

> <PUBCHEM_MMFF94_ENERGY>
31.8974

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 14635166649718928468
11132069 177 15574711400105872090
11796584 16 10735876166843252965
12251169 10 13407081400750228626
12670546 177 17346027969610864605
13214271 11 18334012813293487207
13705890 14 11167939165140397646
13760787 19 18407755932650030810
13760787 5 17346607348041084822
14252887 29 13262674808197549648
14289901 80 17968099771512196202
14911166 2 16988840583736026158
14943859 89 18335419062605400042
14993402 34 15913322490032298335
15209294 21 16805599235567571069
15219456 202 18341057328305306623
16945 1 16845288328254653859
17834072 8 18131357393346609502
18186145 218 17203325645713651298
19026448 4 18261117361098612970
19026448 5 18040709264621413834
200 152 11455892460151247734
201361 129 18041554720269701082
20233049 118 18059850662886781544
20645476 183 18272645779513539150
20645477 56 18260270720429092611
20645477 70 17917151572377879742
20871999 31 17703497908810252375
21119208 17 18131353020811477852
21339142 149 17385730231089390867
21501925 9 11025796492107906074
21652331 79 18335419071174683861
22854114 59 16370723720959640050
23114952 82 17700703860669234229
231179 274 18412826872050863334
23402539 116 18187362168599868071
23493267 7 18411135831346108003
23557571 272 18335149721259538019
23559900 14 18337952282025977506
3545911 37 18259705583973385813
4175511 318 18060700614986032374
474 4 17531251681525727940
4990 188 15697999643259973804

> <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>
602.662

> <PUBCHEM_SHAPE_VOLUME>
173.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$