75612 -OEChem-09042100463D 29 28 0 0 0 0 0 0 0999 V2000 1.0241 -0.6145 0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 1.3466 0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6608 -0.0249 -0.0051 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3670 -0.8256 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 0.8467 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8467 -0.9784 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7436 0.8576 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 0.1277 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 0.1249 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 -0.8072 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 -0.0529 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -1.4532 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 -1.4887 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4281 0.2308 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7012 1.2409 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 1.6905 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8085 -1.5982 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7693 -0.3906 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 -1.6000 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5532 0.2425 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 1.6815 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7542 1.2762 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 0.7572 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1745 0.7612 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -1.4285 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 -1.4506 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7842 0.5966 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5249 -0.7537 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7588 0.5762 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M CHG 1 3 1 M END > 75612 > 0.6 > 1 17 34 5 27 23 22 20 40 36 19 29 38 11 14 21 7 16 10 33 37 18 2 8 4 25 15 9 30 12 35 3 32 26 39 28 31 6 13 24 > 10 1 -0.43 10 0.06 2 -0.57 3 -1.01 4 0.5 5 0.5 6 0.5 7 0.5 8 0.28 9 0.66 > 5 > 3 1 11 hydrophobe 1 2 acceptor 1 3 cation > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001275C00000001 > 25.4602 > 15.223 > 10680689 15 17821734913947402518 11062470 55 9583522014056161963 12162725 195 18202006542173418905 124424 183 17894906300468932488 12932764 1 17967809444460000226 14123238 8 18410575106623322526 14144814 61 18342175536025715098 14325111 11 18410856572529992202 17834076 25 10952053355255475850 18186145 218 18411702071560624906 190213 19 18273213092905286734 1986462 14 18261111859229383871 200 152 18201992244854979679 20279233 1 17022905644371584610 20645464 45 18335427841872091279 20645477 70 18115298965561829666 20671657 1 18193847161263812220 20828058 21 17385725781555967222 22485316 2 17967809432013078098 2306618 200 18336825295476448177 23380061 127 17846498127892352171 23402539 116 17775559841144677797 3248919 1 18060701680032445991 > 209.66 8.36 1.11 0.89 5.19 0.08 -0.01 -0.68 -0.05 -0.32 0 -0.82 0.25 -0.01 > 382.617 > 136.2 > 2 5 10 $$$$