213013
 OpenBabel05082101313D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.1691    5.0396    0.3181 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    1.6143   -0.7754 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -1.3338    1.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -1.2914   -0.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954    0.9525   -0.7765 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -0.8157   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -1.7229   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    0.6064   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878   -1.2808   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935   -3.0884   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218    1.4018   -1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014    1.1818    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -2.6463   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -3.5500   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176   -1.1270    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -0.6775    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870    2.7729   -1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    2.5528    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594    3.3484    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413   -1.5009    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    0.5194   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8139   -1.0897    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9363    0.1344   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -0.5919    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -3.8029   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323   -1.1238   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    0.9690   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    0.5758    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776   -3.0059   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -4.6131   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    3.3804   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    2.9872    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -2.4565    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6824   -1.7082    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071    0.5007   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
213013

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.54
16 0.09
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 -0.15
21 0.49
22 -0.15
23 0.16
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.55
5 -0.62
7 0.12
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
1 5 acceptor
6 5 16 20 21 22 23 rings
6 6 7 9 10 13 14 rings
6 8 11 12 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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>
000340150000000F

>  <PUBCHEM_MMFF94_ENERGY>
95.8895

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17545356379679402264
104564 63 17909553848551076270
11578080 2 16767847379601080250
116883 192 17907863899110905166
12035759 4 17903110792375436358
12293681 4 17834948677260032943
12403259 226 18261391118367064111
12730499 353 18194134138219846387
12788726 201 17974852766193845210
13134695 92 18340761555355873230
13140716 1 18049438442153298898
13533116 47 18412546540083969109
1361 2 17690277536270745647
138480 1 18411136926552270476
13955234 65 18339086011557422035
13965767 371 17756125032088770292
14790565 3 18265902543694542332
14866123 147 17114381438453132299
14955137 171 18410855508158974250
17134986 127 18051136096696415564
17357779 13 18125148334666845678
18785283 64 18337954617991716842
19930381 70 18267582605961385097
21133410 127 17968933231998646661
21641784 216 18047496447463740094
221357 26 18264202518265141967
23419403 2 17054387823655552498
23559900 14 18408880750683667343
238 59 18269566107240890187
283562 15 18048603621229522354
345986 75 17099435914499589306
350125 39 17906741650010789858
495365 180 18198334251057703449
57124632 79 18198050585278517408
6438718 38 17125910990285737205
6442390 28 17690852575797365471
6443956 14 18410856516785075238
7364860 26 18410575123544631476
7399639 24 17759532453425754139
7471813 234 18059848433461066507
7808743 9 17113257200556961961
81228 2 17759256098134417026
9709674 26 18334016124987981611
9981440 41 17834667575819188649

>  <PUBCHEM_SHAPE_MULTIPOLES>
461.24
7.27
5.19
1.11
10.09
4.24
-0.23
-3.57
0.74
-6.09
-0.08
-0.08
0.36
0.89

>  <PUBCHEM_SHAPE_SELFOVERLAP>
997.449

>  <PUBCHEM_SHAPE_VOLUME>
253.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
