4570172
  -OEChem-05082421473D

 36 37  0     0  0  0  0  0  0999 V2000
   -6.3721    0.8110    0.1059 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3056    1.6431   -0.4246 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491   -2.7479   -0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    1.2300   -0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -0.6956   -0.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    1.3474   -0.2929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.7908   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    0.7356   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -1.3674   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235    2.8164   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -1.5195   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.6789   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -1.5042   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241   -1.5330    1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670    3.4625    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -0.9493    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -0.6357    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322   -0.7480   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.1093    1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -0.2217   -1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    0.0975    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413   -2.3680   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912   -0.8741   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    3.2204   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    3.1029   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -2.5895    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761   -0.5737    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438   -2.1236    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863   -2.0538    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    3.1341    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    3.2174    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103    4.5516    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -0.7923    2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -0.9930   -2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814    0.1344    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499   -0.0665   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  8  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4570172

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.3
11 0.62
12 0.62
13 -0.18
16 0.03
17 -0.15
18 -0.15
19 -0.15
2 -0.38
20 -0.15
21 0.11
26 0.15
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
5 -0.42
6 -0.42
7 0.03
8 0.5
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 16 17 18 19 20 21 rings
6 5 6 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0045BC3C00000001

> <PUBCHEM_MMFF94_ENERGY>
67.0084

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17905609904416652246
10688039 33 17894912880127287133
11471102 20 18409731776424541543
11578080 2 13120011056837568404
11796584 16 16588024567823704298
12236239 1 17917992768072437559
12553582 1 18412270506271978126
12633257 1 18408319977835839255
13134695 92 18411133649761184188
13140716 1 18337670948366222394
13583140 156 18339090409994355547
13782708 43 17603308137772323931
14178342 30 17616809272692630136
14466204 15 18265329500298391521
14790565 3 17903084670147854740
15196674 1 18408887368827454335
15295992 7 18261117396032831881
1601671 61 18335703905427652260
16945 1 18411140259552185886
17980427 23 17417799673503638820
1813 80 18129675084067806006
18186145 218 18198633326393616228
18222031 100 18343023246880381918
18335252 114 18341322290056170917
18785283 64 18188216527504421725
192875 21 18202286892143050481
200 152 18273209781701922343
20645477 70 18407758136115777878
20739085 24 18335433352505178996
20832881 197 18261110734011171586
21033648 29 17603852417623800053
21041028 32 18339362959375195968
21267235 1 18337397032885451870
21279426 13 18189330161179846125
21478907 32 17977947887057226878
21641784 216 17970087568893440036
22289505 5 18336824187216325261
23175994 123 18261960648052140207
23559900 14 18409447015855826288
335352 9 18410013221531959070
345986 75 18118667847692777090
34797466 226 15338836520731242906
34934 24 18339921640705650924
4072396 5 18409439263841108418
474 4 18340770454686307377
495365 180 18270392918637008417
5104073 3 18335983159521058715
6443956 14 18411422791328338700
69474 34 18412535510054162736
7471813 234 17917701405680396721
81228 2 17904492805123587066
8272917 22 18411986861967375215
84936 182 17914894481132759209
9971528 1 18131352982019862606
9981440 41 17478595167470103336

> <PUBCHEM_SHAPE_MULTIPOLES>
420.26
11.03
2.79
1.05
9.84
1.82
-0.15
0.35
-0.74
-3.62
-0.39
0.47
-0.01
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
862.376

> <PUBCHEM_SHAPE_VOLUME>
248.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$