70115970 -OEChem-04242408013D 54 54 0 1 0 0 0 0 0999 V2000 -4.3365 -0.6949 -0.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5970 -2.8990 -0.0611 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7034 0.6832 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2658 0.7788 0.2133 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4982 2.0813 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 2.1738 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5991 0.7864 -2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5920 1.8721 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3185 0.5966 1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 1.1338 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 1.3344 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 0.2995 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7802 0.5153 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5059 -0.9111 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 -1.9172 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7077 -0.5841 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1522 -0.3493 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6453 -2.2786 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1284 -1.4049 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5528 -1.2162 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6782 -0.0602 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 2.2054 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 2.9464 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 2.1400 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3223 3.1701 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 1.7902 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5617 0.5552 -2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 0.0803 -2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1735 2.8369 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5886 1.8056 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7312 1.8906 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 1.4748 2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 0.4358 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9091 -0.2767 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 0.1295 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9079 1.1733 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 2.3389 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 1.2897 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 0.3319 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 -0.7028 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8082 0.5258 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 1.4954 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1260 -0.1184 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 -2.0352 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 -1.5614 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6650 -0.6102 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4827 0.6406 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1908 -0.3374 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4468 -2.8479 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1297 -1.3859 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7808 -2.4007 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5941 -1.2714 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9488 -0.2441 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2047 -1.9959 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 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 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 2 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 M END > 70115970 > 1.4 > 1 55 4 49 50 30 61 2 12 13 71 65 48 26 25 45 17 32 68 66 44 34 3 8 60 20 43 28 19 22 29 39 59 63 7 11 18 27 31 53 54 16 38 36 67 15 58 35 47 41 64 42 5 9 24 62 33 51 56 14 73 57 72 6 37 10 23 69 52 21 46 70 40 > 9 1 0.05 14 -0.3 15 0.04 18 0.08 2 -0.57 3 0.26 43 0.15 44 0.15 49 0.15 > 11 > 5 1 20 hydrophobe 1 9 hydrophobe 3 1 2 15 cation 3 3 7 8 hydrophobe 5 1 2 14 15 18 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 042DE28200000001 > 25.498 > 25.373 > 10670039 82 14562526259010518884 11315181 36 18410577258492180400 12091667 2 16950567649341648756 12166972 35 18041000678495410532 12633257 1 14979959215602525505 12643181 29 18410853226908932253 12760667 363 18342173427887830223 13167372 99 9799690399136102638 13288520 33 18408886252568506449 13668630 136 18334575742135919274 14123256 34 18413672418199490104 14178184 131 18131346458028617198 14251764 18 11599997735880603172 14420673 8 18410858793772097275 14556957 393 16081381704751828406 14729087 3 8718825384597071294 15183329 4 15502373422772296272 15461852 350 11891341966820291408 15716309 27 17775001272390551772 17780758 139 17846503625561430169 18643901 69 18114179748823988359 20281389 69 8718822094588981572 21054139 6 18113900438695502010 21095086 4 17825117149655406851 21150785 3 17530686516075777676 21267235 1 18335143124179098675 21307412 95 17969776566307199271 21424621 283 10231752284974045036 21756936 100 9295282829116872104 22288116 15 13840274731387340665 23198884 109 15936125270191551509 23559900 14 18341321288300415664 270888 7 9295024452574090235 531348 171 17605261896313321100 559249 180 18410293601624123281 5718773 13 18269271425482896295 58260988 114 18262813955670706915 636775 72 9007050258833139950 636775 8 18271535213536358934 9995097 26 18201446870683044494 999808 66 18202565073233233814 > 401.63 23.61 2.57 1.06 62.72 0.94 0.13 17.23 0.35 -3.98 -0.09 -1.25 -0.19 0.72 > 766.573 > 251.1 > 2 5 10 $$$$