20834001 -OEChem-04162413033D 52 56 0 1 0 0 0 0 0999 V2000 5.6885 1.3275 -1.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 -0.0884 0.8103 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 0.8235 0.3921 N 0 0 1 0 0 0 0 0 0 0 0 0 1.2493 -0.7870 -0.6893 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3939 -1.2610 0.5167 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1448 -0.0215 1.2540 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3150 0.0368 -1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7346 -2.0529 -1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 -2.2406 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 0.1420 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 0.8089 1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3862 1.1933 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -3.0311 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6619 -3.4487 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2491 0.8963 0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3308 0.2322 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5509 0.3209 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 1.7538 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3939 1.3161 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5688 1.1812 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4388 1.8925 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7648 0.7148 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7010 0.8040 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7944 0.0042 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4484 -0.5168 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 -1.8248 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 -0.3417 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4504 -0.6223 -2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 0.4437 -2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3462 -1.7995 -2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 -2.5830 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4825 -2.5848 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0017 -1.7589 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 1.8212 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3223 0.3563 2.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 1.9967 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1124 1.6504 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4362 -2.5816 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7654 -3.9213 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8087 -4.0496 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -4.0893 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3428 -0.4757 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 -0.3529 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6742 -0.2039 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1876 2.3240 2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4231 1.9748 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1715 1.9457 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2271 2.5629 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 0.7611 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6090 1.3734 -2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7187 -0.1708 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9438 -1.1735 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 49 1 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 20834001 > 0.8 > 1 6 10 12 14 13 8 15 3 4 7 5 9 2 11 > 26 1 -0.53 10 -0.14 11 0.14 12 0.27 15 -0.14 16 0.27 17 -0.15 18 -0.15 19 0.18 2 -0.28 20 0.08 21 -0.15 22 -0.04 23 -0.15 24 -0.15 25 -0.01 3 -0.81 4 0.14 44 0.15 45 0.15 48 0.15 49 0.45 50 0.15 51 0.15 52 0.15 6 0.27 > 4.6 > 8 1 1 donor 1 2 acceptor 1 3 cation 5 2 22 23 24 25 rings 6 10 15 17 18 20 21 rings 6 3 4 5 6 7 12 rings 6 4 5 6 10 11 15 rings 6 4 5 8 9 13 14 rings > 25 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 013DE6D100000001 > 56.7107 > 42.271 > 10165383 225 18408608093559899220 10366900 7 18343301483509676697 10693767 8 17488753276927748270 10906281 52 17241061941415186165 11140007 195 8286201634504285462 11405975 8 18125157126918795521 11421498 54 15626238883139223483 11545043 162 11671778291563831789 11963148 33 18335693996769925627 12236239 1 14908188564024172097 12597179 24 18335142024536141498 12644460 14 17847058865990428507 12730499 353 18341898510503215387 13009979 54 16269970939574958506 13533116 47 18341610366207347323 13692114 37 18270105928928226826 15142383 8 11167953437327057633 15537594 2 18202560696946434871 15788980 27 11169914983615148761 15961568 22 17458063755053779125 16945 1 15338844205071319968 16991971 28 18127134061695309870 17349148 13 13768204952801571341 17980427 23 16661212592679188982 19784866 140 17060626581232820913 20567600 347 18409166606347743682 20645477 70 18270962345580427551 20691752 17 13901041332961071061 20832881 197 11455896857712540429 21033650 10 16299798512762331485 21049683 118 18123446518658843112 21344244 181 16917082078451962918 21344244 246 18129673993874444630 21503847 285 11023819570607502703 21521239 73 17846226535957241038 21521721 280 18129948995496461960 22149856 69 17969808340696042081 22182313 1 17896910740273883667 22224240 67 18336822095351090808 22956985 138 17753314393138259570 23557571 272 17313378964504827037 23558518 356 17337561889207173864 23559900 14 18041286456797106255 23622692 88 12612754627021566320 25222932 49 18058442270449732159 312423 11 18129665167331009377 32027 91 17680696039738479955 3472631 163 17023475256104261676 404807 78 18119526789956137131 4340502 62 18410290319789158706 484989 97 18339658809971936910 5104073 3 18338519617588946713 513532 50 16805606923754489202 54040823 5 17847064358889609743 57359948 33 17677041340581059677 57527295 17 17556334724884935772 5895379 119 13480246087228967783 59755656 215 18411984662959911332 6442390 28 18337669827543184338 70251023 43 18054800485162522818 9971528 1 12468629500280747689 9999458 23 18201153351442291836 > 497.77 12.78 2.61 1.54 24.36 2.64 0.06 -4.91 -2.78 -3.62 0.35 -0.79 0 0.49 > 1090.074 > 264.5 > 2 5 10 $$$$