1458885 -OEChem-03282404373D 50 53 0 0 0 0 0 0 0999 V2000 1.2826 3.3325 0.2174 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8122 -2.5359 0.8449 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 -1.0820 0.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4619 -2.4643 -0.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7996 -0.4449 -0.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 0.8621 0.1274 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 1.2694 0.2065 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4582 1.7442 -1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4889 0.6458 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2177 1.1762 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4479 -0.0796 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 1.7632 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 -0.7766 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3842 -1.6262 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9212 1.0690 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 -0.1918 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8556 -1.7591 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 1.6481 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3658 -3.0920 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 3.0099 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5826 1.6434 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 -0.0417 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8847 -0.1557 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4689 -1.2694 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6263 0.8563 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8597 -1.3759 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0169 0.7497 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6337 -0.3663 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8874 -2.5082 -0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3368 1.9040 -2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7426 2.6848 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9130 0.2497 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3124 1.0194 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 2.7337 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5579 -1.7516 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3439 -0.7389 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0059 -1.6864 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4066 -0.9511 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8398 -3.9251 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2486 -3.1955 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4313 -3.1951 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1126 3.8236 0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5413 2.0561 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8771 -2.0590 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1886 1.7211 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6188 1.5315 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7174 -0.3859 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3319 -1.6883 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2598 -2.5437 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1959 -3.4410 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 22 2 0 0 0 0 4 26 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 21 2 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 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 34 1 0 0 0 0 13 16 2 0 0 0 0 13 35 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 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 1458885 > 1 > 1 40 16 13 24 36 10 22 45 26 50 21 15 7 17 8 38 32 30 6 33 28 37 25 39 19 27 9 34 48 42 46 35 47 14 2 4 20 44 31 18 41 23 11 49 5 29 43 3 12 > 37 1 -0.08 10 -0.14 11 0.12 12 -0.15 13 -0.15 14 0.57 15 0.05 16 -0.15 17 0.06 18 0.17 2 -0.57 20 -0.11 21 0.44 22 0.54 23 0.09 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.57 34 0.15 35 0.15 36 0.15 4 -0.36 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.48 6 -0.57 7 -0.49 8 0.14 9 0.3 > 7.6 > 9 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 18 20 21 rings 5 5 8 9 10 11 rings 6 10 11 12 13 15 16 rings 6 23 24 25 26 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 001642C500000001 > 90.0524 > 45.758 > 10411042 1 18411702092740900305 11273773 46 18410291394348374503 11409948 8 18269546308412600800 11411753 3 18265315348756392289 11578080 2 16372667576931658463 11963148 33 18337383860300545318 12120059 9 18266716065975601234 12516196 113 18342172267709025392 13248334 5 18051413164869012496 13668630 136 18409164411292154048 13673619 4 18187081784824600941 13685833 64 18412825802182214856 13690498 29 18186794786656773109 13811026 1 18411414020625013102 14178184 131 18130784624708683591 14931854 50 17822005389328479618 150020 25 18409444757299257524 15183329 4 16008748000627144556 15419008 91 18263620966392779900 15510794 2 18411134728293607178 15510800 12 18131080294604463846 16067689 68 18269855224173034891 18335252 98 18342457063375502600 18643901 69 18113901563897597919 2026 5 18412825785520018511 20691028 202 9006758883719272594 21033650 10 16588292862237029021 21130935 74 18343865528225999720 21267235 1 18411420617805776953 21585483 132 17608364646221238194 21623969 137 17989489606631869318 21682296 61 18410014377642643121 22149856 69 18202290178151929624 23522609 53 18120971462299012333 23559900 14 18338226158952600345 23569943 247 17904765475935150890 23576562 1 15864934156041884510 24771750 20 17974574899201445932 25269216 80 13984956181411318825 255183 451 18261111928091863909 2747138 104 18343017788013950296 2851757 41 18337116765211925947 3004659 81 18040714762480343200 335352 9 18334849495231489253 3383291 50 18335700585244184531 3411729 13 10663830675954931108 3627633 1 18339080376334840112 437815 12 18410290315652843153 4461854 278 17774727557571089174 44880568 143 18041276582815642764 465052 167 18272934946454761108 504843 32 13046242579815781408 5104073 3 11599741601105672013 54039377 194 18411423920582880383 5718773 13 18411138051801657159 58083652 198 16056583357499818952 5937810 71 11819259041978446431 59682541 35 18272640282598725480 6138700 20 18409166597831473363 636775 8 18340776953557603486 9962374 69 18198051685301477567 999808 66 18411419527406225839 > 568.1 27.69 3.34 0.88 13.76 0 0.08 27.32 2.89 -1.54 0.08 -0.03 0.05 3.36 > 1230.656 > 314.7 > 2 5 10 $$$$