471161 -OEChem-04182415433D 43 45 0 1 0 0 0 0 0999 V2000 4.9677 2.0784 -0.3224 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9011 -0.9032 0.4698 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0117 0.6107 -0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 3.4656 -0.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 3.1665 1.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8031 0.1761 -0.7581 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -0.0353 -0.4232 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4778 -1.6608 -0.2605 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 -2.0973 0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 1.0848 -0.7824 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6752 2.2059 0.2578 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9955 1.9837 0.9713 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8761 1.4401 -0.1419 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0513 0.6188 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 0.0272 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1678 -1.3277 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -1.2698 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 1.0783 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0029 -2.9917 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -1.5531 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8334 0.7784 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 -0.5133 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3639 -3.1216 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0974 -3.2405 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3162 1.4279 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 2.2047 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 1.2286 1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2411 2.2483 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7067 1.2093 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7244 -0.2634 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1967 3.5322 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3723 2.9572 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 -0.9854 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 2.0765 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 -3.7377 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 -2.5603 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1334 0.9633 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7471 -4.1427 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1004 -2.4457 -0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2992 -2.8879 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 -3.1886 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5135 -4.2327 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 -2.4974 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 12 1 0 0 0 0 5 32 1 0 0 0 0 6 14 1 0 0 0 0 6 37 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 33 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 23 38 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 > 471161 > 0.8 > 1 15 9 8 12 11 18 17 13 7 6 3 14 5 16 10 2 4 > 28 1 -0.18 10 0.54 11 0.28 12 0.28 13 0.28 14 0.28 15 -0.15 16 0.27 17 0.23 18 -0.15 19 0.37 2 -0.18 20 -0.15 21 0.18 22 0.18 3 -0.56 31 0.4 32 0.4 33 0.4 34 0.15 36 0.15 37 0.4 4 -0.68 5 -0.68 6 -0.68 7 0.05 8 -0.85 9 -0.57 > 5 > 13 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 donor 3 19 23 24 hydrophobe 4 7 8 9 16 cation 5 3 10 11 12 13 rings 5 7 9 15 16 17 rings 6 15 17 18 20 21 22 rings > 24 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0007307900000001 > 58.3262 > 66.094 > 10906281 52 18200890521371988597 10967382 1 18410011005180770670 1100329 8 18339083795518028585 11578080 2 17344895537206542587 11680986 33 18196925798053001761 12788726 201 18337101379857973459 13140716 1 18409166649355165770 13583140 156 16950564333494806656 14081887 123 18342730862169398371 14178342 30 18337373965064491834 14787075 74 18341887494339356021 14790565 3 18267871588399069465 15042514 8 18409168817907845034 15196674 1 18336825398655578326 15295992 7 17774993609894297456 15309172 13 18120378657288346849 16945 1 18265050232834475198 19591789 44 17760368790885332310 20510252 161 18339079423198999882 20775438 99 16544067497685096703 21029758 11 18123467455949605655 21236236 1 18338515347595167686 21267235 1 18410579444550854110 21731228 192 18123198895986695657 23402539 116 18271233954932545277 23557571 272 18269845362078452190 23558518 356 18126572210862242311 23559900 14 18412257368383633988 25147074 1 18187081793872997190 283562 15 18264770037837451834 350125 39 18409729578239951908 352729 6 18411704266088823486 392239 28 18197782300452399552 5104073 3 18335696191887487122 5486654 2 18411702045822716637 7471813 234 17840576321590511615 81228 2 18335428975448363563 9709674 26 18271528594132178958 > 459.23 9.38 4.01 0.96 9.01 0.26 -0.22 0.43 -0.25 -3.68 -0.83 -0.64 -0.06 -0.87 > 964.534 > 263.7 > 2 5 10 $$$$