60189235 -OEChem-04252410303D 57 60 0 1 0 0 0 0 0999 V2000 5.1816 -0.3724 1.8583 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 2.3204 2.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4761 1.3609 -0.4591 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 0.6392 0.2501 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 2.1228 -2.6641 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 1.7228 0.8879 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3150 1.7782 -0.3819 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3488 0.8802 -1.0712 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3352 -1.1853 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -0.2782 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4862 -2.4586 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7564 -1.6405 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 1.2446 2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8536 1.2926 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 -3.6197 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5844 -3.0311 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 1.5694 -1.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5631 -0.0644 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 2.2106 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -0.5032 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 1.7718 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7925 0.4149 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1478 -0.0347 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2874 -0.4125 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6444 -0.8623 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7013 0.0328 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9037 -2.2157 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0177 -0.4254 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2202 -2.6738 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2772 -1.7788 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3910 2.1953 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 2.5977 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3402 2.8008 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 -0.0285 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3729 -0.6838 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7139 -2.4869 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9726 -2.5341 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3406 -1.7177 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3034 -0.9714 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 0.9652 2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 0.3847 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8377 -3.9480 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 -4.4794 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2903 -2.9656 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5004 -3.6253 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 -0.8178 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 3.2695 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3762 1.9898 3.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9704 -1.5650 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2959 2.4994 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0913 -2.9268 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8466 0.2656 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4224 -3.7275 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3022 -2.1356 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1682 3.2135 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5898 1.8623 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3452 2.2032 1.2300 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 26 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 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 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 > 60189235 > 0.8 > 1 9 22 27 12 25 30 35 18 17 36 28 26 10 14 15 29 3 23 19 6 31 24 21 2 38 32 4 20 33 13 8 16 5 7 37 34 11 > 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 0.08 27 -0.15 28 -0.15 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 > 03966A3300000001 > 83.5061 > 45.674 > 10316853 100 18407760348161708954 11578821 258 9799428707012236963 117089 54 17984148063397502742 11719270 70 18273216391730983703 12047536 79 17203602666930829928 12166972 35 18338238275651356665 12522641 33 17822863104142953036 13533116 47 18410293627193343598 1361 4 18116155644033579075 13782708 43 18060137652659450901 15183329 4 17458061569294550635 15352257 5 18407760348329994263 15475509 35 18272645749701683266 1577012 14 18336838545635302805 19841028 212 18265050241926310522 20511986 3 12463300176854857525 21130935 74 18341613780711772059 23081809 10 18335990835033785093 23522609 53 18042431104648432845 23559900 14 18334010601126678369 23569943 247 18263362482602566411 255183 451 18187370892247750006 3004659 81 18040997341162967556 34797466 226 16805602624502515861 4112364 45 13470106541226397642 4340502 62 14764349340175979524 439807 62 18408887317203450927 46194498 28 17676205776099776964 5080951 261 15123212344525188397 5104073 3 17846784009584981289 6441014 3 17403459576942122838 9831232 110 18335139743776729598 9962374 69 18261387875920060526 > 610.4 24.07 3.42 1.49 34.72 1.87 0.31 17.32 -0.52 -3.06 0.11 -2.9 -1.26 -0.83 > 1314.326 > 335.1 > 2 5 10 $$$$