21239231
  -OEChem-04262411023D

 24 25  0     0  0  0  0  0  0999 V2000
    5.6252   -0.9551   -0.0054 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221    2.8386    0.0251 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -1.4362   -0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471   -1.8451   -0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516    0.2745    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -1.6154   -0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    0.5845    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846    0.7934    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    1.3282    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    1.2052    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721   -0.8970   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171    0.4874    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.5780   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553   -1.1141   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -0.0341    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    0.0566   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721   -0.2494   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    2.4134    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    0.6541    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -2.6278   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    0.6501    2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    0.8115   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -0.2670    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411   -0.1052   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21239231

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.43
11 0.62
12 -0.15
13 -0.15
14 0.69
15 -0.15
16 -0.15
17 0.11
18 0.15
19 0.37
2 -0.38
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.57
4 -0.57
5 -0.49
6 -0.49
7 0.03
8 0.03
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 7 10 11 14 rings
6 8 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
014415BF00000001

> <PUBCHEM_MMFF94_ENERGY>
53.8691

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.637

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261106331611800635
10465860 250 18059853935762546304
10646746 165 18271803489039416384
11046707 91 18408603660462241064
11543360 7 15502651680491603827
11796584 16 18198062470175737718
12032990 46 18342176695466301419
12236239 1 17821449045472368668
12346177 29 18341885269245804877
12403259 226 18272080651879576433
124424 183 17703502199820184264
12500047 106 18268987596647556620
12507560 40 18202273732732585440
13288520 33 18411702067387067830
13581323 91 18411696608198778432
13675066 3 18060412504691004976
13862211 1 18340205314864567679
14252887 29 16271933679947633358
14993402 34 17458062677153558694
15042514 8 18338801242594704027
15219456 202 17774996916913847288
16752209 62 18335411379299297595
16945 1 18410855477793457577
17804303 29 18341894108024606345
18186145 218 15719399447109848364
19049666 15 17702673128997202236
19422 9 18040720264106219304
200 152 16443059500050578372
20279233 1 17632578232161028844
20510252 161 18343864446036841361
20600515 1 18199756847511744612
20645477 70 14490462054933701720
20871999 31 18408327674849484188
21065201 7 18340482283939861536
21267235 1 18335709355123926882
2306618 200 18201445748873946329
23175994 123 17203892946579888784
23402539 116 18410570644157791436
23532345 12 18259706688043920132
23557571 272 18272934894872766800
23559900 14 18129100023039533758
23598291 2 17894922827645837756
26918003 58 16558752325312143691
2748010 2 18123480384412706645
296302 2 12247681565016301622
312423 11 18114196270788014629
4214541 1 18410856525697126880
465052 167 18191880126577566483
5104073 3 18341615940267737864
559249 180 18262514772106373978
573450 72 18334008355149030472
59755656 215 18339922606867869695
69090 78 17418087754314157015
7364860 26 18124879216290414000
77492 1 17676489432281926856

> <PUBCHEM_SHAPE_MULTIPOLES>
337.94
9.33
2.02
0.97
5.65
0.39
0.01
-2.63
-0.04
-3.16
-0.01
0.92
0.14
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
705.062

> <PUBCHEM_SHAPE_VOLUME>
196.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$