70363879
  -OEChem-05042413093D

 26 26  0     0  0  0  0  0  0999 V2000
    6.2176   -1.5583    0.2771 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093   -0.8702    0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -0.4573    0.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    1.7460   -0.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508    0.3722   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639    1.2959    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -0.9691   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112   -0.4628   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941    0.8785    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982   -1.3866   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    0.8076   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    0.0021   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786    0.5683   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7944    0.1267    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -0.0930    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    2.3452    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156   -1.7198   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306    1.6480    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -2.4318   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    1.8746   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -1.0640    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7689   -0.3726    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8215    0.8875   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6640    0.5641    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    0.3632   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691    0.5852    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  3  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70363879

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
12
23
14
5
28
20
11
3
22
15
29
13
2
7
25
18
24
8
9
17
4
6
21
27
19
10
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.29
10 -0.15
11 -0.18
12 -0.14
13 0.71
14 0.28
15 0.57
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.15
3 -0.43
4 -0.57
5 0.03
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0431AAE700000001

> <PUBCHEM_MMFF94_ENERGY>
45.0859

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17704069586464169168
12236239 1 18261112980141968917
13167823 11 18408319991195163594
13288520 33 18409730651385690013
13551218 46 18341331085400197518
13690532 89 18408323302308980669
13862211 1 18342737455609166959
14251718 22 8286197249421817009
15042514 8 18339926047353386583
15196674 1 18339361984433151695
17834072 33 18408325510433899900
18186145 218 17385996325608716436
187816 3 14851604379854265733
200 152 18342454850354248928
20279233 1 16343708750509394164
20645477 56 9295286136156683197
20645477 70 18334858308124182350
20767249 213 10447925074891662530
21267235 1 18408611352664376170
2297311 6 18202293480886717252
23218964 4 18409165498071828351
23402539 116 18060695100833658189
23559900 14 18339075007703828192
3004659 81 18334018264345542062
351380 3 18259981549040195666
42 15 18410576192870149404
4214541 1 18410855434474772852
42788 4 18410855468718109377
5104073 3 18272092759133648771
5374978 207 18272367607208209104
542803 24 13551187779790138318
559249 180 18336260129124424466
77779 3 18410575115208099308

> <PUBCHEM_SHAPE_MULTIPOLES>
292.95
13.53
1.45
0.64
9.5
0
0
4.3
-1.62
0.56
0.04
-0.01
0.02
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
590.659

> <PUBCHEM_SHAPE_VOLUME>
172.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$