72191946
  -OEChem-04192418443D

 29 31  0     1  0  0  0  0  0999 V2000
    4.1446   -1.9686    0.3494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829   -1.2177   -0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   -1.0577   -0.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036    2.2983   -0.3779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    1.0378    0.8617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7660   -0.2453    0.7361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0388    0.5201    0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    2.0119   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    0.0190    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326   -0.6815   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    1.2681   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082   -2.2574   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -0.9726    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    1.4912   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620   -0.7391    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.4934   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    1.5440    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -0.7575    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382    1.2567    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850    0.1770    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    1.6077   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    2.9478   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    3.1577   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -1.9954   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -2.7291   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -2.9585   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -1.9307    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    2.4533   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601    0.6969   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72191946

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.57
11 0.1
12 0.3
13 -0.15
14 -0.15
15 0.18
16 -0.15
2 -0.57
23 0.4
27 0.15
28 0.15
29 0.15
3 -0.66
4 -0.87
6 0.44
7 0.06
8 0.37
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 cation
1 4 donor
5 3 5 6 7 10 rings
6 4 5 6 8 9 11 rings
6 9 11 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
044D8FCA00000002

> <PUBCHEM_MMFF94_ENERGY>
46.5804

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.626

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18343017783687178067
10967382 1 18337674242748147234
11132069 177 18270679766464461768
11578080 2 18128792240481690313
11769659 78 18342455941344461952
12202030 40 16772976730188217244
12423570 1 18123481475017947417
13140716 1 18338243647906013809
13581323 91 17775565334022896106
14144814 61 18411704300358585714
14289901 80 15769781277106717248
14576447 43 18268427021721398966
14993402 34 18412546543661576703
15196674 1 18409730646848058049
15375462 189 18340219568984998865
15442244 35 18337956692846016440
15536298 74 18413110567710321248
15775835 57 18339092543860001856
16945 1 18263933300508253097
17804303 29 18200877271223664058
18186145 218 17022903449548123347
18619055 16 18337669823100244717
19422 9 18411143536475056706
200 152 18412256233868553309
20871998 184 18194404381450837308
21267235 1 18410022043236535586
21501502 16 18410018702084282088
21634736 98 18336833090905023854
2334 1 18408609136530005080
23402539 116 18342729689648737447
23419403 2 14830427846138214031
23463225 33 18410859841158483454
23552423 10 17906454677243442005
23559900 14 17917990560422045040
2748010 2 16895683060723682892
3286 77 17560790039682998523
34934 24 18267017435066701636
427121 178 15908593379316341249
465052 167 18264224646142905531
5104073 3 18411984658591020281
53812654 25 18271519887779334186
63268167 104 18262238935962637641
6992083 37 18269006309756716609
7364860 26 18127971021375499984
77492 1 18342750631972517809
90525 40 18343308058598197855

> <PUBCHEM_SHAPE_MULTIPOLES>
315.31
6.14
2.34
0.87
1.97
0.1
0.04
-2.7
0.03
0.16
-0.52
-0.21
-0.06
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
677.723

> <PUBCHEM_SHAPE_VOLUME>
176.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$