19631407
  -OEChem-04192400513D

 34 36  0     0  0  0  0  0  0999 V2000
    5.3624   -3.4856   -0.0274 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616    2.5547    0.3646 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880   -3.6605   -0.0621 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -0.4902   -0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    4.2261   -0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505    0.8729    0.0480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    3.2354    0.0574 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908    1.8457   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -0.3012    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    0.6235   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    2.1647    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329    3.2128   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    1.7078   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860    0.4852   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -1.2741    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -0.4631   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707   -2.4091    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382   -1.5980   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621   -0.1017    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -0.1115   -1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096   -2.5710   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.2855    1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857   -1.2951   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618   -1.8822   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594    2.5930   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    4.1592    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420   -1.1584    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241    0.2684   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -3.1655    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649   -1.7276   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879    0.3509    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    0.3338   -2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -1.7301    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595   -1.7473   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 11  2  0  0  0  0
  3 21  1  0  0  0  0
  4 10  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 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 21  2  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19631407

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 0.62
11 0.5
12 0.62
13 -0.18
14 0.03
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.38
20 -0.15
21 0.19
22 -0.15
23 -0.15
24 0.11
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.57
6 -0.24
7 -0.49
8 0.03
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
6 14 19 20 22 23 24 rings
6 6 7 8 10 11 12 rings
6 9 15 16 17 18 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
012B8D2F00000001

> <PUBCHEM_MMFF94_ENERGY>
91.7566

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18411139096117773857
11578080 2 17202473571927216465
12107183 9 18270137785485930963
12363563 72 18410859884108325382
12422481 6 17987542371919191387
12553582 1 18336839661751468506
12990986 174 18338797819352307590
13140716 1 18341612586062166640
13533116 47 17909837866570991179
13583140 156 14404642955887045935
13955234 65 17765719405323224409
14790565 3 17834964061849750529
14848160 33 18267018538741558039
14863182 85 17615974747351385917
14866123 147 18267586806460395915
15042514 8 18266744588774286177
15250474 111 17972314011331647834
15352361 1 18410290320063679602
15420108 30 17552079498996029441
17492 89 18339922722499858911
19141452 34 18269838605651861617
19591789 44 17329995694229154689
20645477 70 17977946010013593575
21133410 58 18124579028627258823
21279426 13 18334844049075236255
21478907 32 18410857689896709499
21781051 124 17828795879222094825
22033318 11 17837253507990094971
23536364 44 18265027199547242797
23559900 14 18338505430520793513
23569914 152 18052499320118943031
3421961 26 18196089065124083601
44062 13 18340210665655132342
463206 1 18192431870729080818
508706 21 18055359037444220582
5104073 3 18201717323845343402
5309563 4 18123758818183683247
56633871 153 18341342106528651667
613672 6 18266720511098291778
6433294 58 17616533295079535603
6673363 416 18341626906865181940
70251023 43 18264492961028396499
9709674 26 18411133662339961857

> <PUBCHEM_SHAPE_MULTIPOLES>
474.73
10.23
4.85
1.04
7.6
0.83
-0.02
-10.83
-0.49
-3.48
0.18
0.38
-0.37
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1016.556

> <PUBCHEM_SHAPE_VOLUME>
268

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$