10575445 -OEChem-09042102553D 57 61 0 1 0 0 0 0 0999 V2000 4.9588 0.2489 0.0916 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4124 0.8812 -0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8286 -2.1628 0.1865 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6283 2.3369 0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -2.5872 1.0829 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5556 -1.4995 0.7321 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6004 3.0170 -0.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0115 -2.6022 0.2428 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6231 -1.2127 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 -2.6004 1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 -0.0714 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 -1.4167 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6741 -0.2368 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 -1.0631 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 0.2071 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 1.1991 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 -3.1447 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7842 1.3409 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 1.5295 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6687 -1.5522 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3915 2.6599 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4519 -0.3647 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7232 2.7416 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7798 0.7942 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 -2.4026 -2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4883 1.5181 -1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 1.5936 1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 -4.2671 -1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8487 -0.3934 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5004 1.9329 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8949 1.9075 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5675 0.7464 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0233 2.9226 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6682 -3.2589 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1431 -2.5627 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 -3.5430 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 3.5561 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1874 3.7240 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 -2.8626 -3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 -2.4351 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 -1.3667 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8643 1.4278 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0943 2.4262 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1617 0.6528 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1324 2.5052 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9277 1.5579 2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1991 0.7297 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 -4.6941 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1453 -4.7903 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7539 -1.8646 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2567 2.1444 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 2.8386 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6494 0.6687 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9569 -2.2300 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3834 2.7415 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4001 2.1811 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4210 3.8943 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 50 1 0 0 0 0 4 16 1 0 0 0 0 4 51 1 0 0 0 0 5 20 2 0 0 0 0 6 29 1 0 0 0 0 6 54 1 0 0 0 0 7 31 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 17 25 1 0 0 0 0 17 28 2 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 29 2 0 0 0 0 23 38 1 0 0 0 0 24 30 2 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 32 53 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 10575445 > 0.8 > 3 1 2 > 40 1 -0.36 10 0.14 11 0.03 12 -0.12 13 0.05 14 0.08 15 0.08 16 0.08 17 -0.28 18 0.03 19 0.42 2 -0.16 20 0.47 21 -0.18 22 0.09 23 -0.29 24 0.08 25 0.14 28 -0.3 29 0.08 3 -0.53 30 -0.15 31 0.08 32 -0.15 33 0.28 37 0.15 38 0.15 4 -0.53 48 0.15 49 0.15 5 -0.57 50 0.45 51 0.45 52 0.15 53 0.15 54 0.45 6 -0.53 7 -0.36 8 0.28 9 -0.14 > 2.8 > 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 3 19 26 27 hydrophobe 6 1 15 18 19 21 23 rings 6 2 12 13 20 22 24 rings 6 22 24 29 30 31 32 rings 6 8 9 10 11 12 13 rings 6 9 11 14 15 16 18 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 440 > 00A15E5500000003 > 115.2056 > 66.076 > 10 15 17967819336540394697 10050765 1 18335137587777084275 10190206 1 18127114493248471687 10369192 42 18409451418260894565 10411042 1 17473821728223089738 10675989 125 17976255730193406049 10835480 77 18337104571683201829 10906281 52 18339373967508153657 1100329 8 17259065091057095312 11421498 54 17131564855343487907 11488393 25 17773051769028105950 11578080 2 16806705318975605103 11719270 70 18342168939182678282 12422481 6 18113334224092292468 13140716 1 18335415742875372250 13402501 40 18408886256367744617 13540713 4 18263661593083992635 13944108 23 18123187900876569421 14117953 113 18270116800196555606 14747281 78 17983598328930960709 14790565 3 18265055923787656452 15196674 1 18335701624430350259 15198563 99 17838333343434366263 15320467 1 18335700494929123181 15840311 113 18051421665748527033 17980427 23 17676773166247613423 17980427 26 18115008724003337195 18608769 82 18335704992528670971 18681886 176 18338514265548603272 19611394 137 17606132912171681273 20554085 129 17987497287135639920 20715895 44 18409163277568909984 21033648 144 18261100860034527477 21033648 29 16588578692088323797 21279426 13 18411424981935525044 21859007 373 18340196484248432960 22182313 1 18197521664862730454 23559900 14 18195809557601714107 23569914 152 17266954134557946940 27425 322 17095251327535761929 2838139 119 18338792420256383836 3298306 158 18341619243498430014 335352 9 18263642862077240030 3411729 13 18335136440840811827 34934 24 18337388344472391994 350125 39 18336833116136861361 376196 1 18409725179439385571 38695281 34 18272368672175371806 4017518 198 17917437540945300430 4073 2 17967538981906011593 4144715 1 18260277347089643939 46194498 28 18054787287407920263 5104073 3 18114182999876770673 5265222 85 18122355833416089884 59755656 215 18408605855370241308 6669772 16 18060429023410059102 9709674 26 18338522937409216491 9981440 41 18260269676557349027 > 638.04 14.77 4.39 1.11 3.5 2.16 -0.33 -15.35 -0.4 0.16 -1.35 -0.26 0.71 1.89 > 1435.214 > 335 > 2 5 10 $$$$