6105302
  -OEChem-05122401073D

 28 29  0     0  0  0  0  0  0999 V2000
    5.4269   -1.5645   -0.8183 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    0.1537   -1.2074 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788   -0.1426    0.1488 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -0.8875    0.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320    3.3553   -0.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490   -0.5557    0.3935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406    1.5917   -0.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    1.2621   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -0.1567    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -1.9440    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    0.2844    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    2.1837   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    1.7327   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934    0.9530    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -2.7914   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.8073    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819   -0.0214    1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225   -0.4461   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -3.8138   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -2.2879    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -2.0383    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    2.7687   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    2.1909   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -2.5788   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.2493    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5629   -0.2870    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155   -4.3983   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -4.0841    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  2  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  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
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6105302

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
6
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.06
10 0.44
11 0.5
12 0.62
13 -0.11
14 -0.01
15 -0.29
16 -0.15
17 -0.15
18 0.1
19 -0.3
2 -0.08
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.38
4 -0.57
5 -0.57
6 -0.42
7 -0.49
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 19 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
5 2 14 16 17 18 rings
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
005D28D600000001

> <PUBCHEM_MMFF94_ENERGY>
49.1439

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
12236239 1 17168145603358132744
12346177 29 18341886441655896863
12500047 106 18265610979728090980
12553582 1 17976546327169041202
12555020 224 18412538812905521719
12633257 1 17917165947611872010
12715332 25 18413110589132468619
13083527 12 17260161811024271881
13140716 1 18264207092057405969
13402501 40 18201166434086788238
13544592 145 18273216382913623546
13583140 156 14764627546672177139
13862211 1 18335415794873896035
15042514 8 18336833073714942867
16752209 62 18187917344504241065
16945 1 18335416859403559449
17492 89 17979356683095329398
17804303 29 18410856534192181024
19141452 34 18272091638453424667
19591789 44 18267021644082092619
20510252 161 18341326695664085465
20645476 183 17022912237024863257
21267235 1 18334022691881609931
21452121 199 17405129112233040875
21634736 98 18041566944084332724
23184049 29 18264201581593324304
2334 1 17974851984187777257
23402539 116 18342449349197475245
23557571 272 18341608209907100040
23559900 14 18412262852972793260
2748010 2 18119804961543243193
4340502 62 15482675689040364445
474 4 16371872797301823220
559249 180 17971470698702476146
59755656 215 18336263423675596559
69090 78 18341889706036555731
81228 2 18336262469754903201
9709674 26 18342450469951850108

> <PUBCHEM_SHAPE_MULTIPOLES>
382.95
8.72
3.37
1.03
6.6
1.75
-0.07
3.24
0.45
-2.8
1.01
0.75
0.02
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
776.227

> <PUBCHEM_SHAPE_VOLUME>
226.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$