71721507 -OEChem-03282412423D 24 24 0 1 0 0 0 0 0999 V2000 4.8743 0.8021 -0.5607 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 1.7454 -0.6825 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 -0.8429 0.7053 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9027 -1.0857 -1.1612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 -0.5899 0.1774 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6473 0.1306 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2137 0.2589 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -0.4601 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 0.8755 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 -1.4054 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 1.2659 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 -1.0150 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2639 0.3207 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0358 -1.4718 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 0.7955 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7559 0.7087 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2995 0.5764 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0994 -0.3385 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3506 1.6377 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 -2.4471 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7289 -1.5713 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 2.3089 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 -1.7625 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4778 2.1802 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 M END > 71721507 > 0.6 > 1 54 30 22 9 35 45 12 56 48 55 10 29 49 33 43 53 37 19 38 2 27 4 7 28 58 52 41 17 57 25 5 42 34 51 13 39 14 23 20 15 31 50 26 18 44 16 6 32 36 24 11 47 46 21 8 40 3 > 19 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 19 0.15 2 -0.41 20 0.15 21 0.4 22 0.15 23 0.15 24 0.18 3 -0.36 4 -0.68 5 0.28 6 0.28 7 0.23 8 0.08 9 -0.15 > 4 > 4 1 3 acceptor 1 4 acceptor 1 4 donor 6 8 9 10 11 12 13 rings > 13 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0446622300000001 > 35.6148 > 20.299 > 10608611 8 18336545005694180153 11401426 45 18202001049495595424 11471102 20 18412827962840603144 12670543 26 18339655455981325964 12932764 1 18131345336893536859 14415576 193 18408045112744913732 14576447 43 17988917933257394182 14911166 2 18271256001453316948 14993402 34 17418380198768995726 15775835 57 18413390942716526743 18186145 218 17917710231642530649 200 152 17275107223340665552 20281407 28 12175630576527233771 20645476 183 17917988404027164167 20645477 56 18334013895978654033 20645477 70 18129949974680556950 20871999 31 18201992262161533943 21119208 17 17846782913998691141 21637258 2 14835852712557048220 231179 274 18334014982146404940 23402539 116 18334008406767817692 23402655 69 18342458114582303773 23559900 14 17275102860550685194 25 1 18335137583307549706 276578 36 16153425030333268448 4028521 119 18261668169754501557 4072396 5 18339069424884341762 42 15 9079115561777415339 58051976 100 17988638649204283551 633830 44 17967532354734796810 93112 12 18202279217152361145 > 261.51 9.4 1.53 0.87 2.51 0.22 0.09 3.48 2.12 0.29 0.2 0.3 -0.01 0.22 > 508.834 > 160.6 > 2 5 10 $$$$