3108493
  -OEChem-04232419223D

 30 31  0     0  0  0  0  0  0999 V2000
   -4.3078    0.3629   -2.3209 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470    0.7801    0.5950 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3525   -2.6288   -0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892    1.3469    0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565    1.5231   -0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -0.5544   -0.0992 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318    1.4572    0.0491 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117   -0.6871    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -1.4017   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008    0.7878    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121    0.8618   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -1.4125    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   -0.8718    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393   -1.1762   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.9172    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794   -0.5438   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424   -0.6973    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4718   -0.0301   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3347   -0.1834    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494    0.1501    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895   -2.4989    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2482   -0.7881   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -2.2655   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250   -0.8966    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    3.3073   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    3.3197   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    3.2502    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -0.6866   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -0.9534    2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695   -0.0497    2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3108493

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.62
11 0.69
12 -0.18
13 0.03
14 0.3
15 0.3
16 -0.15
17 -0.15
18 0.18
19 -0.15
2 -0.18
20 0.18
21 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.57
5 -0.57
6 -0.42
7 -0.42
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 13 16 17 18 19 20 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002F6E8D00000002

> <PUBCHEM_MMFF94_ENERGY>
54.0816

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17632855330908988671
10411042 1 17906739103085179482
11471102 20 18411136948380138494
11543360 7 15410618141851411464
11796584 16 14548475599877172756
12236239 1 17704354360070656363
12403259 415 17821727217787917069
12654215 9 18333445448361442926
13134695 92 18410854326604968476
13140716 1 18266458896387487626
13760787 5 18341891883236750358
14790565 3 17976833300321602028
15196674 1 18411422846877940434
15219456 202 18186803603496598731
15375358 24 18114175345728109566
15653759 3 17240484732006272451
16945 1 18411704300727928690
17349148 13 17704353281590883487
17357779 13 18335416816422069452
1813 80 17699305273653460542
18186145 218 18260824904127578427
19049666 15 17822568288037555707
19433438 15 17775568637311721653
19862831 5 17203611510162632521
200 152 18060415802761716651
20645476 183 17775564273746405159
20645477 56 17894352181358811355
20645477 70 18411420596505234758
21033648 29 17821717343589941149
21267235 1 18340780238775041682
21639500 275 18341326785799622375
221357 26 18336815395724479061
231179 274 18040989661418544328
23175994 123 18262527991588209255
23402539 116 16200142180260356221
23402655 69 18272367594101429733
23557571 272 16877949299920170111
23559900 14 18408885148914781970
25 1 18409165545153016258
2748010 2 18050013491261474122
2838139 119 18269553837506594137
335352 9 18411422795850139958
4072396 5 18336530665336312826
474 4 18341053020305143000
5104073 3 18337670914064454986
57724786 102 18261120702699577837
602551 16 16226340316608319107
7471813 234 17704064097200923096
77492 1 17632859715828037107
8272917 22 18343027648820979247
9971528 1 18130786746606084512
9981440 41 17195143264742303352

> <PUBCHEM_SHAPE_MULTIPOLES>
387.76
10.2
2.08
1.27
3.05
0.69
0.4
1.48
0.83
-2.79
-0.05
2.29
-0.01
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.703

> <PUBCHEM_SHAPE_VOLUME>
220.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$