20509038 -OEChem-04262421423D 61 62 0 0 0 0 0 0 0999 V2000 -2.6750 2.3143 -0.0242 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 3.6155 0.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 2.6189 -1.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7117 1.8815 0.8918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -1.0284 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9507 -1.3148 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.3008 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 -0.2790 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 1.3543 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4474 1.0474 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3333 -2.2151 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -2.7353 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2385 0.6077 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 -0.6068 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 -0.4308 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 1.9340 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 2.6835 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2065 -2.2628 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 -2.2745 -1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9882 -3.4926 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 -3.5024 -1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 2.9700 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7597 -1.3839 -1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7703 -1.3754 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2014 -0.3585 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 -0.3511 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1246 2.2835 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 -3.1929 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4921 -2.8686 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0253 0.2188 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3434 -1.4582 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 3.5621 -0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -2.9282 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 -2.8460 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 -1.3802 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 -2.8570 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6692 -2.9471 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -1.3988 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 -2.8274 2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8627 -4.0180 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2562 -4.2918 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8547 -4.0296 -1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 -2.8425 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 -4.2998 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 4.0081 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 -2.4603 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7440 -1.0238 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0791 -1.2083 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4732 -0.7487 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3127 -2.3034 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9559 -1.5784 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1579 0.1441 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7093 0.1308 -2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 -1.3423 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 0.1489 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 -1.3324 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 0.1456 2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 2.0210 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6507 2.0190 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 3.3811 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4964 4.4123 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 10 1 0 0 0 0 2 61 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 28 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 30 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 31 1 0 0 0 0 16 22 1 0 0 0 0 16 27 1 0 0 0 0 17 22 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 M END > 20509038 > 0.8 > 2 1 > 20 1 1.49 10 -0.01 11 0.14 12 0.14 13 -0.14 14 0.14 15 0.14 16 -0.14 17 -0.15 2 -0.68 22 -0.15 27 0.14 3 -0.65 32 0.15 4 -0.65 45 0.15 5 -0.14 6 -0.14 61 0.5 8 -0.14 > 5 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 11 18 19 hydrophobe 3 12 20 21 hydrophobe 3 14 23 24 hydrophobe 3 15 25 26 hydrophobe 4 1 2 3 4 anion 6 5 6 7 8 9 10 rings 6 7 9 13 16 17 22 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0138F16E00000002 > 263.457 > 50.833 > 10411042 1 17834677480357105590 10616163 171 18411421665756685129 10967382 1 18194683893537790409 1100329 8 17975976458096970914 11513181 2 18130224852772059454 11578080 2 16126683963180718130 12403260 363 18338784689283836406 12422481 6 18267048123235539593 12553582 1 18339364179013675423 12788726 201 18339357590581543816 13122387 1 18122626041870480953 13140716 1 18049724319218118155 13583140 156 17242176743020963009 138480 1 17257935892551571827 14178342 30 18196358239594248040 14223421 5 18409735062248537715 14790565 3 18338815475483352769 16752209 62 18409719656095520763 16945 1 18410574032412201486 19591789 44 18410300193881789032 20028762 73 18273493456060689063 20510252 161 18342178894590245281 20691752 17 18113900416313187042 20739085 24 17615718531256392451 20905425 154 18124599936210062830 21197605 99 18339657646768367225 22182313 1 18269844120363405102 23184049 29 18266174127012598432 2334 1 18338516344011411703 23419403 2 16308214028247274014 23558518 356 18335426815069056345 23559900 14 18054229001900440036 23566358 2 18413107238504083805 238 59 17612269058353199517 2748010 2 18267587914029149655 335352 9 18410856568250869087 3380486 145 17901957670734178339 34934 24 18195240255090442494 350125 39 18409737240045240361 352729 6 18121782999819455109 5104073 3 18410292523265923816 9709674 26 18341617070102462486 > 541.89 7.02 4.62 1.18 1.71 0.62 -0.05 1.09 0.04 -1.6 0.03 -0.14 -0.66 0 > 1153.614 > 308.3 > 2 5 10 $$$$