51111339 -OEChem-05112417393D 39 41 0 0 0 0 0 0 0999 V2000 6.5896 -2.6046 0.5757 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 1.9096 -0.7329 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 0.5305 0.4529 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8990 -0.3872 0.2511 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0108 -2.2013 -0.6409 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0612 1.1274 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 0.2094 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 1.1303 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 0.5745 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1255 1.4628 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3059 0.8266 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 0.7645 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1171 -0.3975 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6184 -0.1162 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 -0.3889 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8149 0.7881 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1517 -1.4510 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1931 0.9391 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 -1.3074 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0367 -0.1270 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3952 -1.2818 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 2.1491 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5663 0.2853 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7706 -0.8393 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 0.1505 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 1.8621 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9289 -0.1403 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5449 1.5702 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2737 2.4997 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4856 1.3943 2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5998 1.0680 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5617 1.7017 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8695 -0.7035 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8724 -1.2487 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8647 0.7450 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9028 0.1450 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 -2.3720 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5997 1.8578 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1053 -0.0158 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 4 15 1 0 0 0 0 5 21 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 21 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 20 39 1 0 0 0 0 M END > 51111339 > 0.8 > 1 39 35 19 67 54 23 65 20 60 30 4 34 29 50 38 16 44 27 33 14 63 7 2 57 31 49 62 42 66 5 8 17 12 59 52 3 26 55 11 32 15 40 53 18 13 43 61 45 22 10 9 56 58 6 37 48 64 47 28 51 46 36 25 41 24 21 > 21 1 -0.18 10 0.27 11 0.27 12 0.2 14 0.2 15 0.23 16 0.04 17 -0.15 18 -0.15 19 0.18 2 -0.08 20 -0.15 21 0.36 3 -0.81 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.56 6 0.18 9 0.27 > 5.2 > 6 1 3 cation 1 4 acceptor 1 5 acceptor 5 2 4 12 15 16 rings 6 15 16 17 18 19 20 rings 6 3 6 7 8 9 10 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 030BE5AB00000001 > 25.0978 > 30.518 > 10 15 15913321403437266626 10299344 5 18411704296839078315 106641 1 17275100665104900736 10693767 8 18114175290326740738 11646440 116 15195571212515959299 12035758 1 15410890760542176265 12166972 35 18411421721591870705 12236239 1 18342742884078667824 125118 31 9583526421072825191 12616971 3 16558742443078075473 13533116 47 18410013247470528656 13540713 4 15142393427471238317 13540713 5 15552454107312399653 13668630 136 18410293583948525039 13685833 64 18260551117068338145 13862211 1 18343303673942685267 14178184 131 17986392416165229663 14251764 18 18273217525680769031 15183329 4 17458057158574108401 15188451 53 18272930496757476322 15198563 99 16805592639463020509 15690457 1 18413103965712954767 15706992 2 10519703449312123395 17134984 74 17749105616839572387 17492 89 18124880053988261390 1768 124 18272088254230705478 19784866 240 18334300833536593180 200 152 18408324358844886592 20028762 73 18340206298022019602 20281389 69 11383838155826426379 20526848 3 8862940589367804979 20621476 66 8070032168775199577 20645477 70 18040999484858147850 21130935 74 18271242704097841050 21267235 1 17847068778690772540 21307412 95 16878236285292592091 21344244 78 18272360963527253704 21521239 73 18113335314528637322 21637258 2 18411695491887070273 221357 26 17530964674589143588 2215653 11 16950286204070766209 22956985 138 17485949440345909318 23035841 295 18272934929860148667 23081809 10 18409460175915715601 23522609 53 18122940639783600393 23536379 177 18333452028294006009 23559900 14 18041001803660862281 23576562 1 12830073148182448403 2838139 119 9151178615183513803 29717793 49 17675929793579401660 3004659 81 18261108595412753203 3009799 131 14851884777115750357 3014063 24 18336264553083352538 312425 54 13830131706962498237 33532 11 18408321077373899295 3472631 163 11025809682052835746 397830 11 12679169575083913229 439807 62 18411699920357379747 465052 167 18343867727122498765 5104073 3 15984239959279321363 5718773 13 18260827043174734186 59682541 35 17346873468762887818 59682541 52 13046218326514391648 59755656 215 16732699437282187275 999808 66 18114472257983626595 > 422.95 20.33 2.04 1.01 23.67 0.93 0.12 15.79 -1.79 -1.3 0.05 0.35 -0.24 -1.96 > 867.413 > 244.8 > 2 5 10 $$$$