68085564 -OEChem-05032418353D 44 46 0 0 0 0 0 0 0999 V2000 1.0769 2.7727 0.5232 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9882 -2.2311 -0.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0971 -0.9028 -0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 -0.0645 0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 -1.2618 -0.0748 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4439 -0.3879 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9986 -0.8744 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 -0.3516 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 0.5312 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7365 -2.2049 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7418 0.2413 1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7215 0.6055 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6007 -0.8292 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 1.4408 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 -2.2193 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 0.9981 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2539 0.9475 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6533 -1.7324 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9856 -1.3187 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 0.0228 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 3.6653 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 4.8946 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3255 -1.7412 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1181 -1.2439 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4645 -2.9949 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7913 0.5479 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5496 -0.4720 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1214 1.1258 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5149 0.1527 -2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7704 0.9201 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 1.5036 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0884 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 1.7044 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5101 1.9931 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 -2.7882 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2952 0.4154 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 3.1906 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 3.9542 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 5.3873 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 4.6195 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 5.6084 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9930 -2.6010 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5337 -1.3092 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5521 -1.0452 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 20 2 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 68085564 > 0.8 > 1 9 3 13 5 11 6 12 8 7 4 2 10 > 25 1 -0.36 10 -0.3 13 0.31 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.28 23 0.28 25 0.15 3 0.31 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.71 5 -0.62 6 0.26 7 0.23 8 0.36 > 5 > 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 3 6 11 12 hydrophobe 5 3 4 7 10 15 rings 6 5 8 9 13 14 16 rings 6 9 13 17 18 19 20 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 040EE73C00000001 > 66.8547 > 40.629 > 10411042 1 18410575051020940682 10688039 33 18260549974533626388 10906281 52 18269857387760183230 11045515 52 18260267426099973932 11089746 13 16988837276648417707 11265709 11 18410577249722306552 11405975 8 18341054141940590243 11421498 54 13551460428725386637 12107183 9 18342466902755110067 12166972 35 18201718488003032953 12173636 292 16897642991887884365 12236239 1 17560799935404017515 12516196 113 18410854356685966386 12553582 1 18336814317112830298 12788726 201 18043808693574150202 13004483 165 18338506435849180418 13540713 5 18057609974459569319 13583140 156 18113337523159984539 13590594 115 18337116683127200865 138480 1 14735635152041405796 14508225 48 18410852123487693052 15003188 100 18263906853186237493 15042514 8 18195528086945876904 15081414 286 18410294743753504376 15196674 1 18341048613706075019 15475509 8 17914082865357243237 15664445 248 18198363882348361044 15885798 251 18410854339574344298 1601671 61 18411418448831500724 16087824 20 18194120708105765429 167882 2 18120095241371988516 17349148 13 17704358779692191811 17492 89 18123187068095876167 17818456 19 17917721209974844673 17980427 23 17489595545504715697 1813 80 18271259248026573966 18335252 114 18337941308990873213 18785283 64 18044939223065769357 19141452 34 18202561791414476623 20238998 120 18413385419848267160 20286276 3 18120940761466026955 20642791 178 17831296469512211184 20739085 24 18341902900191848424 20832881 197 18260545597835221531 21033648 29 18041544907044980565 21065198 57 18266458887787347467 21267235 1 18340495486617127330 21285901 2 17987246538545044222 21304253 13 18342740689060385296 21478907 32 18193837046646984778 21641784 216 18042707026173732220 21709351 56 18340479067247130183 21792961 116 18041837286300246302 221490 88 18192435400875602403 22182313 1 18265870554429728084 22849341 161 18338253603809010953 23366157 5 18044369667599956600 23402539 116 18201714033610646607 23559900 14 18342169028954933635 283562 15 18191871124425860418 3004659 81 18187645787187369446 3103668 31 18046344137360772445 314173 41 18409450297369394634 335352 9 18412544297636560023 4214541 1 18341048605859815499 4409770 3 17973999553180526172 5104073 3 18342175621973008731 53777708 50 18125723641552556559 543358 83 18339929328011659161 59755656 215 18337954468090699158 6442390 28 9583514334934322096 6443956 14 18409166640654734284 7164475 11 18264776459314199742 8863177 126 17969518176252178355 9709674 26 18192711374305376299 9841814 1 18041826411479879176 9971528 1 18341324578286880088 9981440 41 17401763519777654585 > 446.65 12.55 3.92 0.8 6.15 6.29 -0.05 -7.47 -0.01 -3.36 0.81 0.78 0.17 0 > 964.559 > 247.5 > 2 5 10 $$$$