54679621
  -OEChem-04232407273D

 31 32  0     0  0  0  0  0  0999 V2000
   -6.8389   -1.3569    0.0539 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2627   -1.7597    0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    2.4899   -0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    2.3067   -0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -1.6865    0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851    0.3810   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    1.1104   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    1.0891   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173   -1.1128    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551    0.5558   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6681    0.2153    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -1.0917    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590    0.5069   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    1.1810   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038   -0.7878   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693    1.3077    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6751   -2.0576    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665   -1.3796   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1320    0.7162    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2807   -0.6274    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450    0.6850   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -0.5210    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234    2.2641   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -1.4096   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716    2.3558    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   -2.6557    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367   -1.5343    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455   -2.7370   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693   -2.4256   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9913    1.3141    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    2.8270   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  2  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679621

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.03
11 -0.14
12 0.71
13 -0.15
14 -0.18
15 -0.15
16 -0.15
17 0.14
18 -0.15
19 -0.15
2 -0.23
20 0.18
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
4 -0.57
5 -0.57
6 0.03
7 0.08
8 0.54
9 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 donor
1 4 acceptor
1 5 acceptor
6 10 15 16 18 19 20 rings
6 2 6 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_CONFORMER_ID>
0342584500000001

> <PUBCHEM_MMFF94_ENERGY>
72.9578

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18337953364868880098
10595046 47 18340488971072546505
10616163 171 18269838790878897895
11806522 49 18408886217923749588
12107183 9 17836935499298727705
12236239 1 18202566168012037705
12596602 18 17632859732865339251
12616971 3 17989199360994271653
13073987 5 18342459261734483841
13167823 11 18412261735795492907
13533116 47 18341331192731746689
13551218 46 18342459231854270559
13685833 64 18334298686823189067
13862211 1 18335137536780483674
14341114 176 18410578418069403543
15188451 53 15553865798611056421
15196674 1 18410855464433678607
15352361 1 18410292501901336489
15788980 27 18187367601448433413
17834072 33 18413107281764908173
17844677 252 18410862048988386637
17857418 61 18341890810075200967
1813 80 17385724703334787621
18222031 100 16805323301193520556
200 152 18344145899686174433
20028762 73 18343298154552059934
20645477 70 18410293601254812782
21033650 10 16081642271833256557
21065198 48 18343026596970723065
21267235 1 18411987944230724086
221490 88 18335426823632493930
23402539 116 18337105670460995908
23522609 53 18120407334828050924
23559900 14 18339071714112804121
239999 70 18272939323585234710
2871803 45 18114176428112602755
3004659 81 18260546714510581994
3411729 13 15983962925314685216
34797466 226 16917075507178534952
351380 3 18409445864857715083
4073 2 18114748260158742866
4214541 1 18411419467166206105
46194498 28 17385721460634420901
465052 167 18342742926748597310
5104073 3 18343022194433819697
559249 180 18411697643887225015
602551 16 15697703921924163838
7495541 125 17703784851248493849
77779 3 18411700989260768073
9709674 26 18262522618921764747
9971528 1 18040998466218098308

> <PUBCHEM_SHAPE_MULTIPOLES>
389.98
14.87
2.23
0.63
9.35
0.23
0
-6.82
-0.72
-1.68
0.01
0.15
-0.01
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
829.953

> <PUBCHEM_SHAPE_VOLUME>
217.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$