694856
  -OEChem-05082402553D

 24 25  0     0  0  0  0  0  0999 V2000
    1.7109   -1.2172   -2.4676 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8310    1.4744   -0.3820 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739   -2.5161    0.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328    1.6140   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513   -0.6034    0.1813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    1.4338   -0.2747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -0.5121    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521   -0.4501    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -1.1045    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854   -1.3240    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800    0.9326   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606   -0.4195   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    0.1442    1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495    0.7354   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011    0.2165   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    0.7800    1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    0.8161    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -2.1591    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    0.1248    2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247   -1.1147    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376    2.4179   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1774    0.2556   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    1.2471    2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879    1.3113    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  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  1  0  0  0  0
  8 13  2  0  0  0  0
  9 18  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
694856

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.62
11 0.62
12 0.11
13 -0.15
14 0.5
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.38
20 0.37
21 0.37
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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
000A9A4800000001

> <PUBCHEM_MMFF94_ENERGY>
46.9838

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.636

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17775568623962765168
10498660 4 18408604747105129045
107287 299 17775571944241308926
11132069 177 18334855021756776129
11471102 20 17060339617641047792
11543360 7 16701724008953516637
11640471 11 16878526616575964126
12119455 92 17775276184398491970
12236239 1 17167863075924329080
12730499 353 17775288257372408047
13214271 11 18341607178634491564
13538477 17 17749390377307495002
13544592 145 18199760162640207303
13764800 53 18335426755060567537
15219456 202 18131355210954804382
15375358 24 18343581837088271093
15775835 57 17676209065359149988
16945 1 18334293175799633147
17980427 23 18189889984566102076
18175812 5 18202002165960303950
18186145 218 18269278954623570749
19784866 240 14979682022734440292
200 152 15985104089408371233
20279233 1 18202846551945677262
20510252 161 18341048502459016305
20645476 183 17023481801581646939
20645477 70 17203332165347425830
22802520 49 18057621883849824350
23402539 116 18410847781227783694
23557571 272 18340781432411920799
23559900 14 18410579457631025942
238 59 17203323369185773366
2748010 2 18341910583588095863
3060560 45 17060614495606183244
3472631 163 18259988196963930357
350125 39 17901101915099654753
495365 180 17346302774671954946
5939293 188 18336542824020254932
633830 44 18057039100154466901
7364860 26 18193551169244880610
77492 1 17095240358516179690
8272917 22 16199885963738413191
88987 49 18260838115162345855

> <PUBCHEM_SHAPE_MULTIPOLES>
337.94
7.78
1.79
1.48
4.07
0.58
-0.28
-3.12
-1.09
0.27
-0.14
-0.71
0.59
1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
705.519

> <PUBCHEM_SHAPE_VOLUME>
195.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$