9411
 OpenBabel05082101303D

 27 27  0  0  1  0  0  0  0  0999 V2000
    2.4666   -2.5684    0.1505 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -1.9462    0.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    2.6942   -0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    0.3736   -0.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118    1.4648   -0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221    0.4308    0.0194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5440   -0.8311   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    0.6292    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398   -0.8880    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    1.5894   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659   -0.7775   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.2762   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -0.8901    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    0.4431   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    1.2977   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -1.7275    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -1.0105   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4731    0.8320    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863   -0.2498    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    1.4823    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141    0.1279   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568   -1.6398   -1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -0.8073    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588    2.3174   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    1.0730    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831    0.9289   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473   -0.4960   -0.0715 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 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  6  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  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 13  2  0  0  0  0
 12 14  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>
9411

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
2
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.11
10 0.69
12 -0.03
13 0.12
14 0.14
2 -0.57
24 0.37
3 -0.57
4 -0.42
5 -0.54
6 0.3
9 0.62

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
6 4 5 9 10 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000024C300000003

>  <PUBCHEM_MMFF94_ENERGY>
36.8592

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410009970267998350
11132069 177 18271523113600499424
11680986 33 17907294699684500136
13380535 76 18335982060231203690
14251717 144 18410006667343150359
14576447 43 18270949271705442087
14993402 34 18411136978075651119
15757776 16 18411410739301816574
15775835 57 18272097054079923105
16945 1 18335428975695874180
193761 8 18049439240990588708
200 152 18201996677113555439
20201158 50 18333730247089180002
20588541 1 18261955244893500590
20645477 70 18337382756451239383
21501502 16 18267023843368669960
2334 1 18264491672474715292
23388829 49 18411704278847092141
23402539 116 18200865270726375694
23402655 69 18411127040191228533
23463225 33 18411419466691270606
23552423 10 18189618233300097982
23559900 14 17261588479835758230
2748010 2 18048032974403880684
5084963 1 18129090122306739538
528886 8 18338512040501647498
53812654 25 18271790337828560822
63268167 104 18410572885866689755
7364860 26 18343016675664866946
77492 1 18060706091501831731

>  <PUBCHEM_SHAPE_MULTIPOLES>
272.36
5.53
2.42
0.83
1.25
0.01
0.21
1.6
-0.49
-1.09
-0.07
0.53
-0.01
-0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
540.099

>  <PUBCHEM_SHAPE_VOLUME>
165.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
