5486612
  -OEChem-04192403443D

 42 46  0     1  0  0  0  0  0999 V2000
    1.0372    4.2097    0.1722 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    0.7460    1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639   -1.3462    0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   -0.5284    0.4965 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6272    0.6539    0.6190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6792    1.0856   -0.4088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5311   -0.1829   -0.7382 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5595    1.6045    0.8793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3529    0.2190    1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -0.4911    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -1.3463   -1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -0.8527    1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -1.4730   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712    2.4864   -0.3327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0782    1.7661   -1.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -0.4134    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017    2.3988   -1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042   -1.5440    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   -2.4728   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804   -1.3966    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391   -2.4422   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115   -0.6804   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452    1.8371    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776    0.1008   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643    2.2190    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    1.0984    2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   -0.1640    2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552   -1.1420   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921   -2.3065   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473   -1.8310    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447   -0.9345    2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    2.2432   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    1.7851   -2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    2.8871   -2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877   -2.5397    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9528   -1.2793   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9522   -1.6095    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250   -3.2725   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -3.2328   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5877   -0.7175    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3283    0.3675   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   -1.1848   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5486612

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.29
10 -0.14
11 0.14
12 0.27
13 -0.14
14 0.43
15 -0.29
16 0.08
17 -0.29
18 0.27
19 -0.15
2 -0.36
20 0.08
21 -0.15
22 0.28
3 -0.36
33 0.15
34 0.15
38 0.15
39 0.15
4 -0.81
5 0.14
6 0.14
7 0.27
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
5 2 5 8 10 16 rings
6 10 13 16 19 20 21 rings
6 4 5 6 7 9 12 rings
6 5 6 7 10 11 13 rings
6 5 6 8 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0053B81400000001

> <PUBCHEM_MMFF94_ENERGY>
83.3735

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.713

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18195241109741422791
10948715 1 16970828092108030428
12035758 1 18264766550550783073
12403814 3 18338230475489015474
12423570 1 13251694230041272941
12592029 89 17974578192738740929
13027679 85 18201148875880400624
13140716 1 17688580980817309288
133893 2 17754209610092702657
13681431 1 18189359959594250293
14142880 1 18057041307160865928
14181834 199 18267032828324247831
144361 1 18339341042066972051
14817 1 9212905399471150777
14955137 171 18200052740350087978
16945 1 18198325441852653053
17357779 13 18339625760039546687
17492 54 18044396013224626710
1813 80 18341346529875312174
19868273 325 18335984147125834398
20600515 1 17751103373574214635
21029758 27 18409730668565741142
21304303 282 16814565598721862692
22182313 1 18194936669907272920
22907989 373 18049735014156099572
23419403 2 17968638523662044173
23493267 7 17900250910617326578
23557571 272 18118974598462385734
2748010 2 18197187340033607664
3380486 145 18193851353182937569
576247 118 18116739351246917843
5845 1 18049189698979763697
6442390 28 17113550212052972737
7364860 26 18265617769565198041
81228 2 17683829617063192729
9981440 41 17262678151196963594

> <PUBCHEM_SHAPE_MULTIPOLES>
437.9
5.09
3.54
1.52
0.63
3.21
0.08
-3.53
0.91
2.01
-0.94
-0.64
0.18
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
973.324

> <PUBCHEM_SHAPE_VOLUME>
235.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$