104973 -OEChem-05042412203D 37 38 0 1 0 0 0 0 0999 V2000 1.9119 -2.7748 0.9558 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0481 1.5598 -2.2481 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.4378 1.1011 0.4518 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5216 0.1211 0.0608 N 0 0 1 0 0 0 0 0 0 0 0 0 2.7574 -0.4499 -0.7773 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9032 0.3163 -0.3119 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2326 1.0021 1.0626 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8678 -1.1433 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3953 -0.9617 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9771 -0.0472 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -0.6201 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6334 1.1351 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5798 0.2961 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5154 -1.8362 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 0.0824 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5121 1.6083 1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 -1.6664 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4794 0.2520 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0133 0.7334 1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6696 1.2918 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2424 -1.5835 -1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 -1.8638 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3463 -0.4952 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2423 -0.7339 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1155 1.9757 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 0.5562 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 1.2929 2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 2.6999 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9048 -2.6506 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5772 0.7589 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -0.1746 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1609 -0.9481 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3384 0.1872 2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3329 1.7765 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9214 0.7993 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3938 1.7794 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4592 1.9776 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 20 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 32 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 0 0 0 0 7 13 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 20 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 18 2 0 0 0 0 15 30 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 104973 > 0.8 > 1 3 13 39 40 32 36 27 25 33 42 10 30 9 37 11 29 24 34 23 20 45 6 22 21 44 12 31 28 43 8 17 38 15 35 2 26 16 19 5 41 14 4 18 7 > 24 1 -0.18 10 0.27 11 0.1 12 0.37 13 0.55 14 -0.15 15 -0.15 16 0.25 17 0.18 18 0.18 19 0.27 2 -0.18 20 0.29 29 0.15 3 -0.29 30 0.15 31 0.4 32 0.4 4 -0.81 5 -0.55 6 -0.82 7 -0.7 8 0.41 9 -0.14 > 6.6 > 6 1 4 cation 1 5 donor 1 6 donor 4 5 6 7 13 cation 5 6 7 12 13 16 rings 6 9 11 14 15 17 18 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00019A0D00000001 > 70.3383 > 30.491 > 10006869 2 18198895916620906225 106641 1 17676773187638222169 10693767 8 10303823046490854004 11089746 13 18202276992005848135 11724838 91 18334861632708470195 11796584 16 13623521355768569305 11961588 58 15410600523911432946 12236239 1 18342738495128441703 12403259 118 18114191869358671959 12633257 1 16733273421259753905 13140716 1 17678465374693291438 13149001 5 12247101091934013846 13533116 47 18264772065151725507 13540713 4 17388522822793364703 13551218 46 12973881507751749841 13668630 136 8718533984320692297 13685833 64 11818995180092364625 13955234 65 18197503926511109139 13968360 50 14764353704158372556 14178000 29 8646495141292210050 14178342 30 18115028618412879411 14251751 18 12901556749536551321 14251764 18 16515693273079172093 14461889 52 18187374250928590851 14739800 52 18059561473774138090 14911166 2 12391514195725770126 15048467 5 18342738524385896129 15209294 21 18411697703262581550 15375462 189 16298654093061736756 15475509 84 17978784619368499416 17980427 23 18338795748988161309 193927 3 9007053604290111037 19784866 140 10519993651398297845 19784866 170 18040150712782919374 19784866 240 11530481104028185131 20723712 36 18113901597756390812 20871999 31 11599736120458122954 21033648 29 18270112543203210720 21344244 181 9295289468983857285 21452121 103 18335134241838895562 21475661 188 17987787648336687608 21618674 25 18410012130731662923 21637258 2 12540688262491686145 22182313 1 17604979321772502182 22224240 67 18114178665737855586 23379529 103 9006469750731685001 23402539 116 17703785951087065271 23557571 272 17632018679669488359 23559900 14 17489595510823457950 2748010 2 17678725744401572782 2838139 119 17418370302816797160 2916195 48 18201718483491696593 300161 21 18410291385895739319 3060560 45 12391507560016927204 33382 64 12973596725143909344 3472631 163 17846497049945458957 34797466 226 17275109414554727813 34934 24 18343580742172453415 350125 39 18116991092613599974 351380 180 17775286088187102776 4072396 5 17603303747845592391 4340502 62 18333736806100489731 465052 167 16298394594725817539 474 4 18340488958050215424 5104073 3 18261962839123771899 56616090 13 17416954209608146672 58807428 26 18040707091647770994 59682541 52 16916521276377860636 59755656 520 18412538838596249614 633830 44 18200021971557521662 653340 110 18119529839092929533 > 397.28 13.64 2.08 1.45 15.74 1.17 -0.29 -8.68 5.84 -1.15 0.34 -0.95 -0.73 -0.02 > 795.636 > 236 > 2 5 10 $$$$