70129335
  -OEChem-05062422283D

 28 28  0     0  0  0  0  0  0999 V2000
    5.0212   -0.1282    0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102    1.0185    1.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620    0.0581   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -0.4226   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820    0.3078    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    0.7954   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -0.9198    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    0.5552   -1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -1.1602    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165   -0.6787   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883    1.7092    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -0.6827   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053    0.1668    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1834   -0.6186    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315    1.5589   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553   -1.5015    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629    1.1373   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363   -1.9224    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -0.4813   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376   -1.7344   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058    2.3511   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259    2.1526    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207    1.7205    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3312   -1.6629   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5018   -1.2409    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627    0.3936    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6550   -1.0075   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5959    0.4197    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  3  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70129335

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
9
8
5
10
6
3
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
10 0.2
11 0.14
12 -0.29
13 0.66
14 0.14
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
24 0.15
28 0.5
3 0.03
4 -0.14
5 -0.17
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 14 hydrophobe
1 2 acceptor
3 1 2 13 anion
6 3 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
042E16B700000001

> <PUBCHEM_MMFF94_ENERGY>
33.2468

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 16805328803083614772
11132069 177 18114465569774728989
11401426 45 17821725044413236863
11806522 49 18335138730596515639
12119455 92 18202276983795838774
12251169 10 18186801413443007916
124424 183 14923946751888418669
13690532 89 17313104167832898623
13760787 5 16443358558491426471
14289901 80 17989766687524927787
14943859 89 15267338531036095622
14993402 34 17385728010195581438
15209294 21 18263929843196853361
16945 1 17240494575960603535
17862501 102 18260827115993544395
18186145 218 18270124504502571620
18522853 276 18334861619348626285
19026448 4 17846223206761409367
200 152 18260545641517948255
20645476 183 15769765867038509332
20645477 70 13334723622937372000
21501925 9 18113621204984682133
23402539 116 18412257363846073911
23557571 272 17775012267090104809
23559900 14 17916588618308585406
265663 24 18202561782803020646
2748010 2 17171232911085244519
4072396 5 17095787867951317771
449060 50 17775284975843041278
69090 78 18343581867105939775
7495541 125 16558460997896792371

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.88
1.23
0.97
0.16
0.19
-0.06
-0.32
1.24
-0.64
0.17
0.29
0.18
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
567.183

> <PUBCHEM_SHAPE_VOLUME>
160

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$