23575063
  -OEChem-06192423203D

 23 23  0     0  0  0  0  0  0999 V2000
   -3.6321    2.3758   -0.7686 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    0.3044    1.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -0.9890   -0.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238    1.3212   -0.1617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -1.7360    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -1.0726    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045   -0.1588    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -1.3650   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    0.4624    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -0.7437   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    0.1700   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -0.0189    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025    0.6449   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865    0.8053   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809   -2.7320   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -1.8843    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    0.0766    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -2.0736   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931   -1.1776   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396    1.1718    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.9818   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646    0.2553   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0094    0.5042   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  3  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23575063

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
4
15
14
3
10
13
17
12
16
18
2
7
8
6
5
11
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 -0.15
11 0.07
12 0.57
13 0.35
14 0.48
17 0.15
18 0.15
19 0.37
2 -0.57
20 0.15
21 0.15
3 -0.73
4 -0.56
5 0.44
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
1 4 acceptor
6 6 7 8 9 10 11 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0167BA1700000001

> <PUBCHEM_MMFF94_ENERGY>
22.2582

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18263076614053425669
11046707 91 10663822978987726069
11401426 45 17203610415352290346
11471102 22 13117998889980639962
11543360 7 13039188134696511090
12006461 19 9943516427716037125
12138202 97 18272932764532396151
12251169 10 13767924624322600731
13705890 14 12607401104990294874
13764800 53 17968387728185302441
14123255 352 18334572447331949332
14251710 61 10447634812586113213
14252887 29 13695858213080804680
14993402 34 15482674593417385262
15209294 21 16877938356338055812
15375462 189 11097845315944123248
15775835 57 18114175328769702099
17834072 32 18408602552392983477
18186145 218 18272102555949048350
18915474 69 12463274942977812913
19433438 48 14057004948827365465
200 152 15410623583838622026
201361 129 17822000987356019498
20233049 118 18410006641805682464
20281475 54 9727344762362321847
20645477 56 18341620368273569682
20645477 70 17560816398435721918
20671657 53 12535350120854483194
20871999 31 17631999936859262551
21713013 43 16199563893211122477
22926399 65 18411417319276109928
231179 274 18409728456704906920
23402539 116 18410566306298701692
23402655 69 17489590017918501353
23557571 272 18339647857683343807
23559900 14 17417818396394853232
25 1 17988932158051791698
27216 239 18113622296244199665
2748010 2 17129007571638356362
305870 269 18114458972526088547
4028521 119 18343580724797444245
568465 68 12901547922872095597

> <PUBCHEM_SHAPE_MULTIPOLES>
274.15
8.13
1.81
1.12
0.65
0.47
0.15
5.68
-1.28
-0.97
-0.4
-0.15
-0.02
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
554.1

> <PUBCHEM_SHAPE_VOLUME>
159.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
