4668749 -OEChem-05052423503D 47 49 0 0 0 0 0 0 0999 V2000 -3.1218 1.5630 -1.1906 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1789 2.4741 1.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8790 -2.5053 -1.5237 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 -1.6745 0.6386 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5770 0.7181 -0.4254 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 -0.9497 -1.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3381 -0.3267 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 0.6263 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3437 -2.2497 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9686 -2.6384 1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6244 0.3066 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 1.5979 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3951 1.4824 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7494 0.3977 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 1.6479 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2732 -0.8977 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 -1.4823 -1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5543 2.7434 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7997 2.6883 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7045 0.4303 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -1.7841 -2.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7302 -1.7668 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5842 0.8847 1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6001 -1.3050 2.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0284 0.0196 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7793 -1.5738 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8789 0.0078 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4210 -0.4132 1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3736 1.6241 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 0.3542 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 -3.2898 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 -1.6972 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4352 -2.1971 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 -2.7992 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 -2.1975 2.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4627 -3.5717 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 0.0989 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3499 -0.5078 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 3.6909 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 3.6029 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8307 -2.4719 -2.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 -2.3827 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 -1.1632 -2.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4159 -2.8076 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9283 1.9164 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9483 -1.9796 2.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7081 0.3802 2.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 37 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 38 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 22 2 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 2 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M CHG 1 4 1 M END > 4668749 > 0.8 > 16 6 28 11 8 27 14 7 30 24 32 31 3 15 5 22 10 13 25 18 26 33 12 4 21 29 19 9 23 2 17 1 20 > 34 1 -0.2 10 0.5 11 0.12 12 0.09 13 0.1 14 -0.15 15 0.54 16 0.09 17 0.54 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 0.3 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.45 3 -0.57 37 0.37 38 0.15 39 0.15 4 -0.96 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.73 6 -0.48 7 0.5 8 0.3 9 0.5 > 5.4 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 6 11 12 13 14 18 19 rings 6 16 20 22 23 24 25 rings 7 1 6 11 13 16 17 20 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00473D4D00000010 > 94.0152 > 40.614 > 10042902 136 15793154790291061259 10928967 22 18408037425212941882 11089746 13 12175631650839075148 11552529 35 17414989437773476071 11725454 13 13973699299039068753 11796584 16 17822282432352634256 11991303 11 17460588113798101541 12107183 9 18272378546489970713 12422481 6 18130793300262285926 12633257 1 17775286079597148428 12670546 177 8286211517308462281 13103583 49 18336563693376239561 13140716 1 18272650172879532285 13383661 66 16155146921261293233 13551218 46 18410295813273817939 13914758 101 18411133637656724551 14251764 30 17458349658014670650 14420673 8 18265619788453125658 14480069 147 17386850509042552298 14767858 380 10665234782130183481 14790565 3 17619349149049187852 14848178 96 10015586121098681506 15420108 30 17703516497982831383 15537594 2 18411421735135395710 16110190 28 18272088331676551988 16728300 4 18409733941837600115 17959699 21 10807932652721160816 1813 80 17676490574759143532 21095088 737 8862944987139847051 21315759 148 17676497188787168112 21403212 168 18342743975606821377 21421861 104 18412267238234116254 22182313 1 18057054514106264669 22950370 63 18187372055456308376 235170 7 15140951855646098122 23559900 14 17967808340717189381 2838139 119 12750967580713142315 3117164 225 18201722855309715104 4280585 95 12906825548632239376 5104073 3 18059291097050994120 513202 73 17822295643730045961 56633871 153 18273216365612857622 6669772 16 12181853889840502310 7097593 13 18126000704975284292 7226269 152 16558761108594098200 7970288 3 17969227917919381283 79837 15 17550109160889199976 88748 71 18115583726451960818 999808 66 18335987459363628586 > 491.66 12.51 3.2 1.77 11.49 0.14 0.1 -6.95 6.44 1.7 0.09 -1.38 -1.12 0.04 > 1035.147 > 278.3 > 2 5 10 $$$$