54585166 -OEChem-04242403583D 53 57 0 0 0 0 0 0 0999 V2000 4.9207 2.5046 1.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9845 -1.4803 1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 2.1004 -0.6425 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3745 0.2365 2.1838 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5502 -1.8892 1.3182 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 1.1711 -0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 -1.5915 -0.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 0.3777 -2.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 0.4411 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 -0.9578 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4841 0.3302 -0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1253 0.5183 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2104 -0.8433 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6541 1.0641 -0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9630 0.9331 -2.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8257 -1.6821 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3979 -1.0489 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0280 0.4904 -1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7538 1.0051 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2379 1.3686 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4233 -1.5936 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5415 -0.8043 -1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5040 1.3734 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5949 1.2960 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1724 -2.4274 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0069 -0.3330 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5309 -1.2160 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4935 0.9618 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1470 2.4621 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2638 -2.8541 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0880 3.1643 1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1040 -2.2503 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0378 -0.7620 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3828 -0.0652 3.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5949 2.1478 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2156 0.6061 -3.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8886 2.0264 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 -2.7654 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 -1.6734 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4242 -0.4907 -2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1780 -1.5008 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1115 2.3844 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1412 0.5289 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9626 -2.6966 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9171 -2.2290 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8331 1.6830 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1859 2.7575 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0668 -3.5180 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0023 4.1005 1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6695 -2.2651 2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3230 -0.3173 2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0537 -0.8873 3.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5385 0.8237 3.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 31 1 0 0 0 0 2 21 1 0 0 0 0 2 32 1 0 0 0 0 3 19 2 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 33 2 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 40 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 27 1 0 0 0 0 22 41 1 0 0 0 0 23 28 2 0 0 0 0 23 42 1 0 0 0 0 24 29 1 0 0 0 0 24 43 1 0 0 0 0 25 30 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 33 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 32 2 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > 54585166 > 1 > 1 9 20 29 12 19 27 6 4 17 28 11 18 15 25 21 22 2 7 23 13 30 3 24 14 8 26 10 5 16 > 48 1 -0.28 10 0.31 11 0.09 12 0.36 13 0.36 14 -0.15 15 0.44 16 -0.15 17 -0.15 18 -0.14 19 0.54 2 -0.28 20 0.09 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.01 32 -0.01 33 0.63 34 0.28 35 0.15 38 0.15 39 0.15 4 -0.43 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.62 7 -0.62 8 -0.73 9 0.31 > 8 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 1 20 24 29 31 rings 5 2 21 25 30 32 rings 6 18 22 23 26 27 28 rings 6 6 7 9 10 12 13 rings 6 9 10 11 14 16 17 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0340E74E00000001 > 86.5028 > 60.952 > 11408170 132 9871475339475142626 11456790 92 18272644615751105392 11761917 87 18270122284448494278 12166972 35 17676489411044546292 13008946 62 17902805386142555516 13383665 225 17750808829898454286 13627175 4 15574717967707064657 13692114 37 17022618685191441682 13782708 43 17968648299213480718 13947935 32 18131066009364337656 14849402 71 18058445572731345969 14856354 85 16773784940355205293 14904525 67 14764051420143779475 15183329 4 16630518557438059637 15475509 35 17241590738447741466 15510794 2 18113328705233065869 15510800 12 17022916648842551947 1577012 14 17632290202853377525 20105231 36 18341897347042748342 21130935 74 18411694400475351415 21267235 1 18340200787989779830 21521721 280 18272085032767135342 21781051 124 18114473283710793566 21781055 127 16487260963547989478 22149856 69 18260838072735081261 23081809 10 17489008444670497532 23522609 53 17560237062718069693 23569943 247 16809526550075046322 23576562 1 10951749882236912961 25242607 90 16661500657464956569 2747138 104 17967533471843148981 3178227 256 18343016658448224126 3383291 50 17168147875580495099 3663271 9 18130784594690397295 397830 11 18187640327608385101 4093350 32 17131832093242077548 45377200 153 16226062088637778403 5104073 3 18337662023666969152 54039377 194 16371020594375737083 54076057 127 18412542129179007744 5758199 1 18130507526186680037 58083652 198 18271511036390366197 68570916 9 18130496539296600215 999808 66 17894916235509289311 > 655.41 29.88 2.83 1.94 36.99 0.35 -0.76 -5.12 -20.58 -7.81 -0.71 5.36 0.09 1.58 > 1469.704 > 347.4 > 2 5 10 $$$$