11237208 -OEChem-05052407023D 69 72 0 1 0 0 0 0 0999 V2000 1.1280 -2.1590 2.8709 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7913 3.3937 1.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0159 -0.3303 -2.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 0.9546 -0.1851 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 1.6947 -0.1523 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 -0.1781 0.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0727 2.2806 -0.4532 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4834 1.9537 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8516 0.6872 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5349 -0.0825 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1192 3.1201 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1499 0.6700 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 -0.6634 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1189 -0.6365 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 -0.9648 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5494 0.0719 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 -0.3694 -1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 0.5080 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9596 1.3631 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3607 -2.0457 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6297 -0.7094 -2.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -2.3534 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4096 1.7848 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0760 0.2076 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 -0.2178 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1259 2.8253 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7923 1.2481 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3172 2.5570 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 -2.9854 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7965 -3.0602 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6178 4.2250 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0661 0.9609 1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -4.3230 1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 -4.3979 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 -5.0294 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 2.8004 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 1.7378 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2019 2.7638 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6472 0.1182 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 0.9338 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4959 -0.6917 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4536 -0.7287 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 4.0711 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6202 2.5974 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5028 -1.4773 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3574 3.8902 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2711 2.2002 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3435 -2.0557 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5991 -2.7536 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3342 -2.4528 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 0.2231 -3.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7106 -0.8912 -2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1372 -1.5180 -3.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4973 2.0134 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4683 -0.8012 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 0.3640 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 -1.2568 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 0.1956 2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8754 3.3683 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 -2.5869 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9773 4.6978 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5227 4.2464 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9511 4.8232 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6140 0.1435 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8558 0.6820 2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7286 1.8332 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 -4.8303 2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2267 -4.9477 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 -6.0707 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 11 1 0 0 0 0 2 46 1 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 12 2 0 0 0 0 5 19 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 29 1 0 0 0 0 22 30 2 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 24 27 2 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 59 1 0 0 0 0 29 33 2 0 0 0 0 30 34 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 35 1 0 0 0 0 33 67 1 0 0 0 0 34 35 2 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > 11237208 > 1 > 1 20 33 44 36 27 28 10 37 21 46 9 43 40 15 39 23 31 18 24 45 41 22 35 16 13 29 14 38 3 34 32 12 8 19 42 6 30 11 4 26 7 17 5 25 2 > 39 1 -0.18 10 0.37 11 0.28 12 0.41 13 -0.15 14 0.2 16 0.12 17 0.57 18 -0.14 19 0.16 2 -0.68 23 -0.15 24 -0.15 25 0.3 26 -0.14 27 -0.14 28 -0.15 29 0.18 3 -0.57 30 -0.15 31 0.14 32 0.14 33 -0.15 34 -0.15 35 -0.15 4 -0.84 45 0.15 46 0.4 47 0.15 5 -0.62 54 0.15 55 0.15 59 0.15 6 -0.48 60 0.15 67 0.15 68 0.15 69 0.15 7 0.37 > 8 > 9 1 2 acceptor 1 2 donor 1 3 acceptor 3 14 20 21 hydrophobe 3 4 5 12 cation 5 4 7 8 9 10 rings 6 18 23 24 26 27 28 rings 6 22 29 30 33 34 35 rings 6 5 12 13 15 16 19 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00AB775800000001 > 156.4036 > 45.671 > 10190206 1 18267295624277750694 10369192 42 18260555527809971084 11007060 377 18269555121089119720 11135609 201 18411978091802600785 11135926 11 18337666417228095981 11421498 54 18130228134031842145 1200032 147 17345774988175098315 12047536 79 17981633485205700249 12293681 160 17846785108964513008 12342043 65 13396915423983436053 12516196 113 9367347020340240868 12788726 201 17758380152318467914 13383668 90 17845662563685786940 13726171 33 17701834193637331529 13782708 43 13624073250924882536 14790565 3 18410854352475239356 15664445 248 17838905832578619350 15927050 60 18410013260688512830 16628084 112 18118121360971947678 19319366 153 18341612590578127683 20505436 4 18059859441995237023 21033648 29 18340483486752984864 21421861 104 18046624495260175282 21424621 283 18412826910785112536 21756936 100 18341891943487709342 23559900 14 17836083369345180055 3178227 256 18262518075099891754 3411729 13 18335987445819291587 376196 1 18201434805244391774 38695281 34 18411418393197554902 4058900 60 18335143051038157830 4516262 110 18410852127883062629 59755656 520 18335137635263849734 613672 6 10735881711598585740 79837 15 18263924508673242507 9658208 31 18340487889278806416 > 695.47 14.25 5.63 1.7 2.49 4.43 -0.18 -17.11 -0.99 1.73 -1.14 -0.92 1.04 -1.12 > 1495.724 > 387.4 > 2 5 10 $$$$