7430
 OpenBabel05082101303D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.8348   -2.7295    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    2.7288    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -1.0975   -0.0011 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1053    1.0977    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    0.0002   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1291   -0.0005   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    0.0006    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127   -0.0003    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -1.2077    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    1.2084    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -1.2081    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    1.2079    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -2.1600    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    2.1609    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324   -0.8776    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    0.8765    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
>  <PUBCHEM_COMPOUND_CID>
7430

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 0.18
12 0.18
13 0.15
14 0.15
15 0.4
16 0.4
2 -0.18
3 -0.52
4 -0.52
5 0.91
6 -0.9
7 0.13
8 0.1
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 3 anion
1 4 acceptor
1 6 cation
1 6 donor
6 7 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00001D0600000001

>  <PUBCHEM_MMFF94_ENERGY>
42.3792

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.528

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338797926399143790
13380535 76 17980195610856959060
13380536 305 18338806735588233228
14325111 11 18338516472945073441
14648413 74 18408323276576178257
16945 1 18410573989488616452
17990270 104 18409728430787644067
19021347 11 18410011052562892110
20201158 50 18408039593843846019
20588541 1 18334581222092293230
20645477 70 18338792416473522519
20711985 365 17760648066495259428
20871998 22 17981890748402034646
21040471 1 17978510063663099876
2334 1 17978228592907198180
23402655 69 18268414760470782733
23552423 10 18411138056344544359
241688 4 17906173953912258824
2748010 2 18048603908411231382
5084963 1 18130228262748809601
53812653 166 18341888580654949560
63268167 104 18338802204207747585
7364860 26 18413107264447804416
81228 2 17474957519317386426

>  <PUBCHEM_SHAPE_MULTIPOLES>
228.99
4.13
2.73
0.59
2.77
0
0
0
0
-2.05
0
-0.06
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
464.225

>  <PUBCHEM_SHAPE_VOLUME>
136

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
