68405807
  -OEChem-04192416593D

 30 32  0     0  0  0  0  0  0999 V2000
    5.0146   -2.0945    0.0036 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    1.9616   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    2.1765   -0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183   -2.2742   -0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -0.0406    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    0.0498    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    1.2785   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -0.9402    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220    1.5024   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -1.0998    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -0.6129    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.5901   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694   -0.8068    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251    0.5252   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -0.4610   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -0.4566    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -0.1527   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232   -0.1484    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9033    0.0036    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    3.1834   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109   -2.1380    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    2.6162   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    0.7403   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462   -0.5797   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -0.5720    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -2.9505   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067   -2.6130   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -0.0341   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529   -0.0265    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9625    0.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  3  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68405807

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 -0.15
11 0.03
12 -0.15
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
28 0.15
29 0.15
3 -0.55
30 0.15
4 -0.9
5 0.03
6 -0.01
7 0.12
8 0.07
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
5 3 5 6 7 9 rings
6 11 15 16 17 18 19 rings
6 5 7 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0413CA2F00000001

> <PUBCHEM_MMFF94_ENERGY>
73.5438

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.61

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17846212302209028327
10967382 1 18410856590200393828
11471102 20 18409727387215852276
12236239 1 17846498141194069799
12553582 1 18412547626214913700
12670546 56 17632574959127041032
12760667 363 18266457616587986066
13134695 92 18343579676667493260
13140716 1 18266457796828523450
13675066 3 18040718120685384681
13760787 5 18411419522493963212
13862211 1 18411132502973546718
14115302 16 17822019730635698398
14178342 30 17837196440041895274
14289901 80 15123518046235716396
15099037 51 18408882927741632039
15196674 1 18410573963792945029
15309172 13 18411422838562383803
15653759 3 17167860902612861513
15848702 151 17846224306315592575
16752209 62 18337100164502884992
16945 1 18338797947942889604
17349148 13 17846500352527428839
1813 80 18270132235670649148
18186145 218 17748821929827492275
200 152 18202278100176099053
20281475 54 18343580776173333166
20645477 70 18408881837099578654
21033648 29 18041544923702720717
21267235 1 18410582747512794254
21279426 13 18190738639827666421
22182313 1 18189314845595779620
23175994 123 18186242831513687229
23184049 59 18412832399283493415
23402539 116 18273208681947441775
23493267 7 17240755164859649785
23557571 272 14117252671449620979
23559900 14 18410571821337273066
26918003 58 18113335331882319736
2748010 2 18337383834392818668
2871803 45 18259983743525487818
3286 77 17060043865723618498
335352 9 18410856529638530335
34797466 226 16081383958992706655
34934 24 18268422602806361764
5104073 3 18340768246867669018
573450 72 17060338522224057095
633830 44 17676199204119474175
69090 78 18343299296812146806
9971528 1 18272083903443898592

> <PUBCHEM_SHAPE_MULTIPOLES>
377.05
9.86
1.99
0.92
0.02
0.2
0
-2.66
0.01
1.98
0
-1.12
-0.11
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.15

> <PUBCHEM_SHAPE_VOLUME>
203.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$