64240342
  -OEChem-05072415353D

 31 32  0     1  0  0  0  0  0999 V2000
   -5.3283    0.1278   -0.1202 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    1.3214   -1.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -0.4792    0.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905    0.7158   -0.1705 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840   -0.3117   -0.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6509   -1.1383    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133   -1.5897    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    0.3286   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412   -0.3187    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    0.8552    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310   -1.3542   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017    0.1276    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    0.9934    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166    1.9803    1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -1.2161   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -0.0422   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -0.9499   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341   -0.5198    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -1.9807    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -2.4788    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319   -1.7827    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454    1.2957   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815   -2.2732   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -0.4105    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470    0.9273    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5028   -0.5468   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931    1.9094    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401    1.6230    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    2.6281    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069    2.5975    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -2.0308   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  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 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64240342

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
11
5
7
8
9
4
6
2
10
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.14
11 -0.15
12 0.27
13 -0.15
14 0.14
15 -0.15
16 0.18
2 -0.57
22 0.36
23 0.15
27 0.15
3 -0.48
31 0.15
4 -0.9
5 0.33
7 0.3
8 0.57
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03D43AD600000003

> <PUBCHEM_MMFF94_ENERGY>
52.7324

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18408319999210020300
11578080 2 18046870918998798764
12236239 1 18408040706082061631
14115302 16 18336833082061764685
14144814 61 18334295335999585771
14911166 2 18201714064302697349
15048467 5 18114178623400125405
15375462 189 18410292519123527515
15536298 74 18340488868315052342
15669948 3 18201992235806414383
15775835 57 18410296895336382257
16945 1 18113628871532973299
18175812 5 16128367211807275534
18186145 218 18114176462472529647
18522853 276 18411138038959115681
200 152 18407757040946265167
20279233 1 16486980608840188559
20344682 1 16487257664016190972
20510252 161 17917435255146758193
20645476 183 18335137618274137991
20645477 70 17749662978834871211
21267235 1 18411428305723448687
23402539 116 17988918993987312974
23402655 69 18334008359491392693
23557571 272 17417820512716783152
23559900 14 18131632296917887722
26918003 58 17821450170653456851
3312278 4 18409731785325991819
34934 24 18343015614222012143
3545911 37 18408042909395133183
4340502 62 17313392214637041563
474 4 18041566965606784988
537710 114 18412545401416657633
7364860 26 18270684143390142270
77492 1 18407760317747914107

> <PUBCHEM_SHAPE_MULTIPOLES>
315.31
8.83
1.58
0.93
0.7
0.18
-0.01
0.18
-0.49
-0.24
0.25
0.26
0.09
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.454

> <PUBCHEM_SHAPE_VOLUME>
183

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$