69172505 -OEChem-04232411553D 50 53 0 0 0 0 0 0 0999 V2000 -5.8130 -4.4995 -0.2428 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3266 -0.3752 -0.5655 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1089 2.3717 -0.1988 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0595 -3.2832 0.7672 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3729 -0.8484 -0.2378 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8993 3.2530 0.3305 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2817 2.9353 0.4869 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2352 0.8282 0.2977 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 5.0712 0.6818 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 1.3645 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8029 1.0628 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7054 1.9286 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 -0.0338 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5899 -0.2972 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 2.1531 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 -0.5815 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 0.2098 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0017 1.5800 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 -1.3200 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0669 1.6216 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1684 3.6830 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0086 -1.9639 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2117 -1.6596 -1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 -1.7177 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9970 -2.9471 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2001 -2.6428 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5929 -3.2865 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9181 -1.9507 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5308 2.9096 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4031 -3.5653 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6813 3.2306 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0188 -1.6542 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5539 -1.7106 2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9164 -1.1674 -2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1882 -2.4147 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8496 -1.9251 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3802 0.2315 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0739 1.3332 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2932 -3.4402 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6558 -2.8969 -2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2125 -1.2381 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 -1.7863 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 5.6755 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 5.4442 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4271 3.5121 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 3.5521 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7772 2.1059 -2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4527 -4.5962 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7302 -2.8982 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0652 -3.4661 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 29 1 0 0 0 0 4 28 1 0 0 0 0 4 30 1 0 0 0 0 5 13 1 0 0 0 0 5 14 2 0 0 0 0 6 12 1 0 0 0 0 6 21 2 0 0 0 0 7 20 2 0 0 0 0 7 21 1 0 0 0 0 8 20 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 13 16 2 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 22 25 1 0 0 0 0 22 33 1 0 0 0 0 23 26 2 0 0 0 0 23 34 1 0 0 0 0 24 28 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 27 2 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 69172505 > 0.8 > 2 7 5 6 8 4 1 3 > 37 1 -0.18 12 0.31 13 0.31 14 0.31 15 -0.15 16 -0.15 17 0.08 18 0.08 2 -0.36 20 0.41 21 0.72 22 -0.15 23 -0.15 24 0.28 25 -0.15 26 -0.15 27 0.18 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.15 32 0.15 33 0.15 34 0.15 37 0.4 38 0.4 39 0.15 4 -0.56 40 0.15 43 0.4 44 0.4 5 -0.62 6 -0.62 7 -0.62 8 -0.9 9 -0.9 > 6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 donor 4 6 7 9 21 cation 6 10 13 15 16 17 18 rings 6 19 22 23 25 26 27 rings 6 5 10 11 12 13 14 rings 6 6 7 11 12 20 21 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 041F7D1900000002 > 134.2353 > 55.889 > 10050765 1 18411139130630232972 10319926 262 18199170808119264306 10411042 1 18340487889020453799 10622 236 18335976515523519446 10940486 97 18191313676415573524 1100329 8 18266180539335825384 11135609 149 17840275017066027319 11227688 84 17977671140628973974 11578080 2 17346024680098595393 11763715 3 18192172561909708517 11963148 33 17906729555351931198 12107183 9 18048601426416390008 12553582 1 17982731071653664709 12788726 201 18263641938516756040 13004483 165 18271803583671186791 13140716 1 18341619226202678633 13540713 5 18336277781888709468 13690498 29 18198926810515339420 13782708 43 17606671694387429635 138480 1 16249701236901524993 13911852 28 18267021842078226355 13911987 19 17612047266384653332 14347332 77 18411420630854319742 14844126 61 18342170025514648275 14866123 147 18338235938624301227 15042514 8 18412549799674217265 15131766 46 16301808582799233852 15250474 111 18263363608110570998 16087824 20 18341339959894491809 17492 89 18409448111542179906 1813 80 17841737375962446773 19301679 30 18340777026140023963 19319366 153 17833272296117260068 21049683 271 17614005509789808573 21133410 171 17616195521851337707 21478907 32 18339926012760863943 21641784 216 18043826496071927789 21703447 108 18340757252289064834 23558518 356 18334587832173854704 23559900 14 18410283701703582568 335352 9 18265897947504204572 3383291 50 18196094331175917003 345986 75 17702676586456399771 3504750 166 17466206554551351306 44062 13 18340493249012804878 4616759 239 17842256088111948866 5104073 3 18273498983303485746 6058803 2 18335999596836205908 6691757 9 18055069861252979088 70251023 43 18265051512671426123 7164475 11 18410859897135827612 7970288 3 18195243545131291675 9709674 26 18200041629000492908 > 576.74 13.93 6.35 1.01 15.85 1.45 -0.13 -19.99 0.88 -2.08 1.43 -0.05 -0.32 -3.36 > 1265.929 > 315.4 > 2 5 10 $$$$