60189418 -OEChem-04242412123D 57 60 0 1 0 0 0 0 0999 V2000 5.3712 -0.3582 1.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 2.4282 2.6765 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7844 0.8118 0.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 0.6468 0.2507 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2717 2.0419 -2.6864 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4172 1.7598 0.8595 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5695 1.8068 -0.4176 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5877 0.8711 -1.0796 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5223 -1.2226 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0049 -0.2809 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 -2.4782 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9304 -1.7020 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 1.3242 2.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0972 1.3553 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5884 -3.6564 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7231 -3.0752 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5218 1.5205 -1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7773 0.0023 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 2.3000 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 -0.4056 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 1.8920 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5686 0.5392 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 0.1212 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0820 -0.2301 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4491 -0.6483 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4625 0.2972 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7687 -2.0017 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7954 -0.1107 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1016 -2.4094 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1151 -1.4641 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1253 0.3252 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 2.6231 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 2.8193 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -0.0388 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5780 -0.7432 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 -2.4723 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1371 -2.5631 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5192 -1.8123 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4876 -1.0308 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4825 1.0441 2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 0.4765 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9687 -4.0141 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 -4.4946 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 -2.9803 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6259 -3.6910 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 -0.7705 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 3.3561 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6080 2.1246 3.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 -1.4645 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 2.6404 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2229 1.3549 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9901 -2.7506 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3496 -3.4635 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1283 -1.8499 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7805 1.1935 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2911 -0.3278 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4075 -0.1542 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 1 0 0 0 0 2 48 1 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 17 3 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 60189418 > 0.8 > 1 36 22 28 14 12 19 38 15 27 11 33 24 40 37 23 4 35 31 18 41 25 39 9 10 8 21 29 2 26 20 5 16 7 34 6 30 13 17 42 32 3 > 36 1 -0.57 10 0.57 13 0.28 14 -0.11 17 0.38 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.07 23 -0.07 24 -0.07 25 0.07 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.28 4 -0.51 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.22 7 0.11 8 0.41 9 0.06 > 6.8 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 5 9 11 12 15 16 rings 6 14 18 19 20 21 22 rings 6 25 26 27 28 29 30 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03966AEA00000001 > 81.1144 > 45.674 > 10162869 55 14979945987741790917 10280341 67 7852698277009534934 10299344 5 18113901589656930045 10316853 100 18407760339661406154 10580692 12 18411419484656947889 10666366 153 18040710330448134047 10917259 128 16486141570774830427 11181472 205 18187938274275962261 11409948 8 18271790304819777170 11578821 258 9511197231348858363 117089 54 18125164827748496478 11719270 70 18131073731920997671 12047536 79 17131828767982712728 12522641 24 17918266558862266826 12522641 33 17895766218364603220 12717326 25 17968393282068945995 13008946 282 16701724055676204841 13533116 47 18408886252378297150 13617811 41 13406795523516806678 13782708 43 18201715167750687213 14216079 64 18409729525983263891 14347424 109 18060414746152705313 15183329 4 18130238120490057669 15352257 5 18335139812918062607 15475509 35 18272363166713016058 1577012 14 18335142055191178133 19301679 30 18341331089605052188 19841028 212 18336544920275473578 20105231 36 16153431645527156529 20554085 129 14549014365022802487 21130935 74 18341330110959280803 21150785 3 12251904789637427643 21792934 111 18273208669643002833 23522609 53 18121814748545794389 23569943 247 18337108952370879675 24771293 8 10592041375775946987 255183 451 18187369788430735340 3004659 81 18040152920654370964 34797466 226 16805323335490221989 4112364 45 13613941345262943386 439807 62 18408324363018313830 445580 167 8502370015236849411 46194498 28 17603585227892607684 59520757 100 17982734078311413289 70251023 43 17894628111712487372 9831232 110 18334857164930100862 9962374 69 18333726940660837286 > 610.4 27.2 3.19 1.48 59.2 1.93 0.27 16.25 0.75 -5.69 0 -3.22 -1.22 -1.14 > 1314.107 > 335.3 > 2 5 10 $$$$