59040615 -OEChem-05062420593D 48 48 0 0 0 0 0 0 0999 V2000 -6.7485 -1.8072 -0.4589 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 0.1130 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6879 -1.0873 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9524 -2.4155 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 -0.0096 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 -2.4307 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 -1.1601 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5429 1.3825 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3681 0.1710 -2.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 1.1810 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8818 -1.3526 1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 1.1297 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6358 2.2772 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 3.6450 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9626 2.0417 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 0.7618 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9653 0.6467 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6897 -0.6067 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8168 -1.8243 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0293 -0.6557 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4758 -1.1106 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2003 -0.9699 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 -3.2368 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4732 -2.5935 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 -2.6051 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 -3.2850 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0474 2.3007 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7086 1.4575 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5262 1.3681 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 -0.6883 -2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 1.0744 -2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2683 0.1854 -2.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 2.1246 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 -1.8133 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5367 -0.4332 2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 -2.0256 2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 0.1614 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6521 3.8650 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7855 4.4258 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 3.7258 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6242 2.9070 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 -0.1339 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5795 1.5450 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2265 -1.9881 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4084 -2.7348 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 -1.7498 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6730 0.2115 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6883 -1.5554 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 48 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 3 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 M END > 59040615 > 0.6 > 2 19 18 8 12 9 10 13 11 4 7 14 1 17 6 15 5 3 16 > 23 1 -0.53 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.07 33 0.15 37 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.45 5 -0.14 6 0.14 7 -0.28 > 4.8 > 5 1 1 donor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 20 > 0 > 0 > 3 > 1 > 0 > 1 > 4 > 0384E36700000002 > 50.7477 > 25.373 > 10616163 171 18196653995052263903 108634 29 18187656833442465034 11069576 57 17895739700255855443 12403259 327 14476960133812118829 12553582 1 18341034281848075127 12592606 108 18343300401979907375 13464513 79 18202565111265447093 13955234 65 17912079753463169905 14251764 30 17131841936431316238 14576447 43 18335703806474157514 14767858 380 18262248806325122012 14787075 74 18337113474918408196 14931854 50 18259702289955516319 15183329 4 18410282594340479125 15196674 1 18410572851712673193 15342816 4 18341338816161722636 15352361 1 18412261736011874667 15537594 2 18337121098658711193 17349148 13 17822291237246354048 17492 89 18196653991190274726 17909252 39 18341614776627434610 18222031 100 17988912389013550213 18915474 69 18336549322046407876 19319366 153 18040991873269589411 20028762 73 18338230458520961618 20261772 1 17847053389685762415 20281475 54 18340206289157343401 20291156 8 18411695465911655049 20388580 30 18410859897162435181 20403669 9 18273219698907951255 21033648 29 10881692342119321564 21054139 6 18187928335742263514 21634736 98 18262241002263802826 221357 26 18335135402118186995 22393880 68 17896593994856549444 22950370 63 18413111632751525353 23016692 55 18341899593399385485 23379529 103 18057049008333113998 23559900 14 18268137670154780840 239999 70 18202003274078041388 2871803 45 18260265243902841113 3004659 81 18186799141004641538 314173 41 18340487867460877005 314194 84 18411706525631686497 329604 57 18408044004643422639 3421961 26 18270676584300423017 3472631 163 11530486623362094563 351380 3 18272087219274786735 4259306 186 18409444778594538053 46194498 28 17458622380402011365 463206 1 18408325518644370675 465052 167 18202004347898785663 5104073 3 17988358161621879368 7164475 11 18264209106534191444 7970288 3 18342736308710935543 960060 61 18113900472585573037 > 405.72 12.68 3.19 1.14 17.35 1.38 0.15 -8.28 3.79 -0.17 -0.55 -1.04 -0.27 -0.92 > 812.938 > 239.7 > 2 5 10 $$$$