70680673 -OEChem-04252408423D 43 45 0 0 0 0 0 0 0999 V2000 4.0137 1.2556 -0.8575 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4193 -2.7070 -0.2875 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5724 0.7932 -2.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9176 2.6767 -0.5756 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 1.7212 0.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7928 0.4735 0.4332 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5977 -0.2593 -0.1601 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9638 -0.6256 0.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 0.6870 1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 -0.9693 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1618 -0.7055 2.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2506 -1.4775 1.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 0.5727 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -0.6001 -1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4328 1.2067 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 -0.5050 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 -1.1388 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1511 0.6678 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 -1.0600 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -2.4134 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6679 -1.0199 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4808 0.6835 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9900 0.6778 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5565 2.0659 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 1.2837 2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 1.2205 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0600 -1.0891 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3313 -1.5165 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 -1.1443 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2933 -0.6970 3.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2332 -1.2173 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1222 -2.5610 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 -1.1066 -2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 2.1288 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 -2.0433 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 1.1791 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 -3.2371 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6339 -1.3908 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4487 0.2407 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2273 0.0321 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1202 2.5198 1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6413 2.0167 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3470 2.7272 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 5 22 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 19 1 0 0 0 0 7 21 2 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 20 37 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 70680673 > 0.8 > 1 31 25 37 38 41 22 18 15 28 36 3 26 40 23 2 32 16 6 33 34 43 44 14 42 20 35 39 27 24 17 10 19 29 30 13 21 9 7 11 5 4 12 8 > 27 1 1.45 10 0.36 13 -0.01 14 -0.15 15 -0.15 16 0.05 17 -0.15 18 -0.15 19 0.17 2 -0.08 20 -0.11 21 0.44 22 0.57 23 0.06 3 -0.65 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 4 -0.65 5 -0.57 6 -0.85 7 -0.57 8 -0.49 9 0.36 > 7 > 8 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 2 7 19 20 21 rings 5 6 9 10 11 12 rings 6 13 14 15 16 17 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0436806100000001 > 38.2927 > 40.614 > 10 15 18261123989124311145 10554248 39 18334849520199232503 10692045 39 18189054214032131043 11089746 13 15482398590255526262 11405975 8 18334573594024647243 11646440 116 17703799128421445081 11796584 16 18339930406565662206 12107183 9 18336259055240312410 12236239 1 17967816072164256519 12422481 6 18115300073288332759 12596602 18 17603591859042842801 12633257 1 18409727382942055685 12778500 126 18040715831520797480 12969540 114 16272207492122484757 13073987 5 18190742122998865331 13533116 47 17458344126386917640 13782708 43 13190340188821822761 13785724 45 18192712233641882634 14251758 9 17603854581786092071 14341114 176 16370446657194041013 14528608 73 10879995791551526466 15142383 8 17458615688262552581 15183329 4 18410575102365207373 15238133 3 18342737420595054025 173720 79 18409729534947400721 17818456 19 18410008819227338512 1813 80 16588017996692396750 20157964 124 14333406757396633024 20281389 69 18260548931452646397 20554085 129 17917420987750892435 21033648 29 17417516012815836450 21150785 3 10303803298499446635 21267235 1 8070018974973315389 21315759 148 14707203314496955925 21421861 104 18113612353305420722 21774942 28 16342868616536674977 220451 1 17748829652099920151 22149856 69 10809333417787378221 23081809 10 18261110816016619679 23559900 14 18202014222176493870 268830 7 18188482600854782452 2748736 6 18343300332764733761 2838139 119 17988915657636785905 3004659 81 18410300215841987548 312425 54 16950287329969272889 3459 39 18268978822578055785 345986 75 17750493123568235680 34797466 226 13973965411234227409 3680242 22 18409732845998096417 4072396 5 18202560661969517774 445580 126 18271526387109598673 46194498 28 12757155662752442178 495365 180 16415481562772971238 5104073 3 18188206619146693507 5385378 56 18270687442299481131 573450 72 18337665420653732359 8509985 295 18411976975221756304 > 469.06 16.99 2.36 1.58 21.41 0.34 0.44 -7.32 6.03 1.88 -0.15 -3.26 0.07 -2.09 > 969.083 > 270.4 > 2 5 10 $$$$