55895228 -OEChem-05102423073D 53 56 0 0 0 0 0 0 0999 V2000 2.2769 -2.6618 -1.2198 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7093 1.9263 0.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3162 1.0010 0.9344 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7669 1.5160 -1.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8496 -0.2395 0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 -1.0101 -0.2699 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 -0.4946 0.0926 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6505 -2.3529 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0366 -1.7001 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7477 -1.1711 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4673 0.0242 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -1.1833 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 1.2386 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8626 0.7094 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 0.0332 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4129 1.2353 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2599 0.1481 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 0.0555 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2695 1.2665 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 -1.2404 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9972 -1.0817 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2468 -0.4907 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5972 0.7878 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9215 -2.2616 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1163 -1.2124 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8170 1.3446 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3362 -0.6554 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6866 0.6230 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 2.7700 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 3.0762 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4531 -2.8982 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5508 -3.0310 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5599 -1.9115 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6612 -2.0570 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 -2.1416 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 2.1858 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 2.1882 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3600 -0.3761 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4406 -0.5594 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1317 1.9882 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2845 0.8641 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2020 1.8084 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -1.7173 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7192 -2.8942 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 -2.2086 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1091 2.3356 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0130 -1.2169 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6373 1.0558 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2436 2.7485 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 3.5495 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9981 3.1040 -2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 2.2956 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5801 4.0383 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 14 2 0 0 0 0 3 18 2 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 6 43 1 0 0 0 0 7 20 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 55895228 > 1 > 1 9 34 11 21 42 8 36 29 31 35 37 20 39 5 33 15 24 41 7 30 17 22 32 14 10 38 44 45 6 43 13 18 27 2 40 26 23 16 3 12 25 28 4 19 > 37 1 -0.08 10 -0.14 11 0.12 12 -0.15 13 -0.15 14 0.57 15 0.09 16 -0.15 17 0.06 18 0.54 2 -0.57 20 0.44 21 0.17 22 0.05 23 0.08 24 -0.11 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.57 35 0.15 36 0.15 37 0.15 4 -0.36 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.48 6 -0.49 7 -0.57 8 0.14 9 0.3 > 8.6 > 9 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 7 20 21 24 rings 5 5 8 9 10 11 rings 6 10 11 12 13 15 16 rings 6 22 23 25 26 27 28 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0354E4BC00000001 > 90.5164 > 45.758 > 10 15 18335140886137387371 10162869 55 18342448271091982511 10835480 77 18413389817825465791 11135609 127 18341889748770528964 11315181 36 17489870437024366859 11456790 92 17967811639674105400 11646440 116 14851604379833141134 11719270 70 18272651242912464454 11724838 91 18340764936186335326 12516196 113 17847061073318749827 12838862 33 18270665507811602083 14117953 113 18413395319873731870 15183329 4 18412272743644263413 15419008 145 18188760657760854872 1577012 14 18334860575408050492 16120349 18 18409446999419976533 16989713 51 17273405291907655855 20157964 124 18411702058887089862 21150785 3 15267059246592945553 21315763 129 18334293163115451244 22149856 69 18057913361763910467 23559900 14 18271801346272527793 255183 451 17985558745595447030 335352 9 18343578543956052989 335507 130 18271245023548992423 4073 2 18187652439385122027 4325135 7 18413108363938424278 60111433 81 17630034100327488152 67856867 119 18337392754807751364 99344 41 18411136935110153711 > 588.68 25.99 2.72 0.96 22.91 0.43 0.04 6.68 -3.99 -1.66 1.01 -1.5 -0.03 -0.68 > 1265.995 > 327.3 > 2 5 10 $$$$