4857824 -OEChem-06181318183D 60 62 0 0 0 0 0 0 0999 V2000 -3.1114 3.3130 0.3767 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6038 1.7495 -0.7746 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3211 -0.1825 -1.7319 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5310 4.1910 -0.6938 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 3.6061 1.7552 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8074 -2.9671 -0.3729 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 -3.7667 1.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 -2.7223 -1.1465 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4014 0.1917 0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4223 3.0488 0.2518 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3259 -1.9795 1.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8657 2.0301 1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 2.8739 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 2.1415 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 2.9962 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 1.9997 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7033 1.6912 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8943 0.7692 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9811 1.3318 -1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6410 -0.8715 -0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3631 -0.5121 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4499 0.0506 -1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1411 -2.2420 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9993 -3.2282 -1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0555 -3.3643 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 -3.0406 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 -2.5691 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 -1.4261 0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 -0.8695 1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -1.4384 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 -0.3374 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5654 -0.3252 1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 -0.8941 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7028 0.7523 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 1.0197 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 2.1966 2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 1.8933 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 3.6480 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9419 3.1148 1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 1.3730 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 2.8306 -2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 4.0143 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 0.9811 -0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 2.1571 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 1.0266 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 2.0323 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5139 -1.2155 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6598 -0.2183 -2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7523 -2.6080 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8127 -2.2108 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4403 -2.9123 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4003 -4.2238 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0863 -2.4077 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -4.0777 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 -1.9348 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 -0.8527 2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -1.8564 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0885 0.1073 2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9211 -0.9465 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8415 1.1778 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 25 2 0 0 0 0 8 27 2 0 0 0 0 9 31 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 55 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 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 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 56 1 0 0 0 0 30 33 2 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 4857824 > 1.2 > 1 100 109 26 53 116 89 10 83 67 8 65 79 36 25 88 105 91 101 84 58 104 14 48 110 60 20 7 108 5 22 62 23 113 3 111 114 86 19 37 32 77 24 15 39 13 97 80 30 51 93 94 69 34 35 42 38 68 92 41 31 43 76 44 4 85 55 82 106 45 98 28 21 96 81 12 66 75 112 27 16 6 71 102 2 57 54 87 95 9 46 64 73 70 17 72 11 50 63 40 74 47 59 56 18 61 33 29 107 78 103 99 90 49 115 52 > 40 1 1.45 10 -0.85 11 -0.55 12 0.36 13 0.36 17 -0.01 18 -0.15 19 -0.15 2 -0.34 20 -0.14 21 -0.15 22 -0.15 23 0.14 24 0.06 25 0.66 26 0.34 27 0.57 28 0.12 29 -0.15 3 -0.34 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 0.96 4 -0.65 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.43 7 -0.57 8 -0.57 9 -0.36 > 13.2 > 9 1 11 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 10 12 13 14 15 16 rings 6 17 18 19 20 21 22 rings 6 28 29 30 31 32 33 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 004A1FE000000001 > 66.6063 > 45.692 > 10049733 16 18338247002987167452 10454371 7 18412553128337182028 10670039 82 18412826876377810310 10864689 126 18051691045337085852 11014199 57 18267017448278950067 11135609 187 17977652123257598669 11410812 94 18339095839529142854 11513181 2 17986667069963059183 12788726 201 18335697295488996754 13122387 1 18339636729776572551 13560911 43 18114736152983551715 13782708 43 17418379069720598862 14004853 49 17976559212203155629 14114211 80 17913495632513168665 14251757 5 18409728490843508586 14294032 229 18261388907118601276 14295343 760 17986979422092170118 14347329 18 18341891879485602562 14765038 42 18129677287702481665 14840074 17 18335143033805833665 14931854 50 18338783555813397623 15001296 14 18191297380534023352 15297060 5 18131359570098872362 15326923 133 17843109566332064952 15400415 2 17907573627699053993 15968369 153 17986097729346018984 161222 10 18266193733211147263 18336668 15 18114179782614001719 20764821 26 18265623267645517943 20775530 9 18264757934904084499 21796203 349 18046941361342594025 4435113 14 17774739566773713766 4616759 239 17242727847839470594 463206 1 18338795723666600449 50677037 204 18335140925351398684 508706 21 18341886386048084563 550186 72 18334856083078922804 6036956 94 18189610536856406325 6608658 132 18340473556488065479 9982175 49 17895773888411601844 > 643.83 14.83 5.51 1.59 26 0.61 0.15 -0.17 -4.34 -7.49 0.02 0.48 0.26 -1.37 > 1338.915 > 367.9 > 2 5 10 $$$$