68873365
  -OEChem-05112417563D

 40 40  0     1  0  0  0  0  0999 V2000
   -1.5265   -2.7728   -0.2873 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    0.6253    1.5167 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -0.1600   -0.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    2.0361    1.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    0.9722    2.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561   -0.5215    1.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    0.0464    0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    0.4030   -0.0600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6353    1.7517   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -0.4670    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    1.6552   -2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082    0.1731    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -1.8581   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778    0.5363   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820   -0.5777    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -2.6090   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -1.9688    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1372   -0.2122   -2.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    1.3570   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.5909   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002    2.4175   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    2.3435   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    1.1178   -2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    1.1760   -2.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    2.6647   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    1.2347    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483    0.5813   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262    1.5454   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -3.6937   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    2.3356    2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    1.0847    3.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368   -2.5588    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0905    0.3000   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392   -1.2297   -1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210   -0.3034   -3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    1.4818   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    2.0946    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0092    1.4776    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634    0.8532   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782    2.5930   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68873365

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
29
14
15
17
25
27
22
11
24
26
3
9
6
1
23
21
8
13
18
10
12
19
20
4
7
16
28
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.11
10 -0.14
12 -0.15
13 0.11
14 0.28
15 0.08
16 -0.15
17 -0.15
19 0.28
2 1.24
26 0.15
29 0.15
3 -0.56
30 0.5
31 0.5
32 0.15
4 -0.77
5 -0.77
6 -0.7
7 -0.36
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 11 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 2 4 5 6 anion
6 10 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
041AEC9500000005

> <PUBCHEM_MMFF94_ENERGY>
37.7573

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.711

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261953054945385796
10906281 52 17603872156676639077
11578080 2 13407648851745494095
11582403 64 16879598584472968999
11725454 13 17024001848747747485
12788726 201 17561079190298997291
13140716 1 17399531502931552354
13214271 11 17385722543045040132
13294875 104 15295453850843912804
13538477 17 17129852816849031091
13544592 271 17749387070135321437
13583140 156 17240478096629966506
14142880 1 18338801225124086960
14617773 55 17702651147702844903
14787075 74 17342061004835725193
15309172 13 18408327696276678912
15342168 16 18339376175063386464
15375358 24 17531239535078523052
15534591 1 17632028476410314536
15852999 172 15575842673317489219
16752209 62 16557601055566168957
16945 1 18342453759490708035
17492 54 18043505374251477431
20510252 161 18054790856457476370
212916 134 14851874816685716277
21524375 3 18411127044571013594
21623110 236 17831586736207881564
21756936 100 17845951683667106848
23419403 2 15288458130644650735
23557571 272 18127979822032632022
23559900 14 18270958064210046916
23566358 27 17772484403573724663
2748010 2 18114758031077751399
6034566 193 18261689162890246885
633830 44 18199202714898380302
81228 2 17977099395056686474

> <PUBCHEM_SHAPE_MULTIPOLES>
392.04
7.05
2.68
1.84
6.44
1.53
-0.58
-3.09
1.71
0.46
0.38
-2.28
-0.9
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.211

> <PUBCHEM_SHAPE_VOLUME>
240.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$