68253903 -OEChem-04242418213D 56 59 0 1 0 0 0 0 0999 V2000 4.4559 1.9895 2.3370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8152 0.5035 -2.1969 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 2.7437 1.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 -0.0465 -3.3575 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7597 -2.1442 -1.5226 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 -1.7945 -2.1042 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1207 -0.1887 2.6162 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3343 -2.9628 -0.5786 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6272 -3.0025 1.6279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0961 1.5540 0.2819 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3719 -3.3000 1.2325 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6453 1.4244 -0.2622 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8738 1.6134 -0.5983 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2572 1.5261 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 0.2652 -1.2908 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7504 1.3220 0.8022 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3008 1.8910 -0.0421 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8056 0.3520 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 0.1824 -2.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 -1.0895 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 0.6165 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 -0.0512 1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 -0.6538 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4109 -1.2521 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7809 -0.5983 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1442 2.6401 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0775 0.6566 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0850 1.4491 1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1778 2.8653 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5197 -1.7426 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5494 -2.5955 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8044 -0.4867 1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5230 -1.6858 0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7385 2.3694 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 2.4587 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0916 0.6745 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2597 2.4264 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 2.0476 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6712 3.5907 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 2.0517 -2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1354 2.8987 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9215 -0.2680 -2.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 3.5805 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2541 0.4129 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8289 2.0590 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0677 1.7858 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8112 3.6710 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 2.8984 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2174 3.0995 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 -1.8101 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 -1.6807 -2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5796 -0.4750 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0956 -2.5705 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 -2.9218 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3361 -4.2396 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9469 -3.6129 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 50 1 0 0 0 0 6 23 1 0 0 0 0 6 51 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 56 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 27 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 31 1 0 0 0 0 25 30 2 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 32 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 33 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 68253903 > 0.8 > 2 28 11 18 16 17 9 6 19 27 12 5 1 23 21 7 29 26 8 25 22 24 4 3 13 15 20 14 10 > 39 1 -0.18 10 -0.81 11 -0.8 13 0.14 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 25 0.03 27 0.18 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 42 0.4 43 0.4 5 -0.53 50 0.45 51 0.45 52 0.15 53 0.15 54 0.37 55 0.37 56 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > 2.6 > 16 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 25 rings 6 21 25 27 30 32 33 rings > 33 > 1 > 4 > 0 > 0 > 0 > 1 > 132 > 041178CF00000002 > 117.378 > 81.356 > 10498660 4 11023822834249911075 10928967 22 15864067693470644032 11370993 144 18337945710736128970 11421498 54 16235390530340473459 11552529 35 18189615132186088786 11578080 2 17603864528814585076 11582403 64 17984686832605146413 11640471 11 16056877996535070652 12156800 1 14805751867205973993 12160290 23 15840419496154103581 12363563 72 15937522839712351178 12403259 327 18338522945260029637 12633257 1 18334859411387244306 13004483 165 18122061168352317123 13140716 1 18410291419548628368 13224815 77 17847061116532315968 13383661 66 7826675949544326475 13583140 156 18130220579168784336 13692114 37 18115317670845524153 13965767 371 16988012578634964688 14223421 5 18266752452584838660 14955137 171 18272374170751842928 17349148 13 17346596322949823933 17974551 9 18413668015204150680 1813 80 16371014039432405373 18981168 100 14333140705552504380 20715895 44 16986027883085766249 20739085 24 18341886386628540864 20775530 9 17100881011791077506 21033648 29 18115859711975664221 21421861 104 17972903602343973515 21756936 100 17912644911193389016 22149856 69 15769508565076522495 23559900 14 18268167395496199574 3493558 16 14758163212964496851 3797600 57 17556039196300504392 46194498 28 8069735317667805506 469060 322 17627218297532665763 5081480 168 16127281981679527972 6523845 18 16055500402991768548 7097593 13 18335989756543345304 7970288 3 14851892430299631904 > 624.08 9.26 3.39 2.42 1.77 1.2 0.66 -1.38 -5.63 -0.51 -0.82 -0.36 0.22 1.18 > 1373.331 > 333.8 > 2 5 10 $$$$