70002478 -OEChem-03292403443D 70 74 0 0 0 0 0 0 0999 V2000 4.6247 0.2062 -1.1223 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 -1.4330 -0.4338 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0041 3.3597 1.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2967 -2.5796 1.1475 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 4.0660 -0.4603 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 1.7457 0.5777 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 1.1057 1.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 3.8525 0.2232 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7332 -0.5819 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1055 -1.8545 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9932 -0.2194 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1303 -2.9867 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9556 -1.4057 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7339 0.5715 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2427 -3.6883 1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 0.7444 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 -0.0791 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2480 2.1332 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 2.7282 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9644 1.8860 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 0.4886 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 2.5169 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8043 1.2685 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7636 -0.0104 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3828 -1.1888 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8480 1.2570 1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3068 -2.3562 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0794 0.0167 -1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 4.5554 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 -2.1225 -1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0756 -1.2343 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6139 -2.3107 -1.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6323 2.1905 0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0047 -1.1312 -2.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9259 -3.5346 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6848 -2.4138 1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6101 -3.5617 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0170 -0.7945 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2723 -2.1901 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6920 -1.6513 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 0.1029 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5032 0.6270 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4329 -3.2961 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6426 -3.8485 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8074 -1.1074 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3481 -1.6364 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1971 1.4686 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 0.8004 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0892 -3.4019 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6331 -4.0118 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7660 -4.5480 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 2.7687 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3154 -0.1945 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5541 2.1177 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8290 1.4705 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9530 2.1952 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0608 0.4402 2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2475 0.7387 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5949 0.9243 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0947 0.1652 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1788 -0.3682 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 5.6338 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5424 -3.1960 -2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 -3.1907 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 -1.7859 -2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1456 -1.9688 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4709 -1.1099 -3.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8804 -4.4437 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2204 -2.4354 2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0852 -4.4794 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 30 1 0 0 0 0 3 33 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 19 1 0 0 0 0 5 29 2 0 0 0 0 6 22 1 0 0 0 0 6 33 1 0 0 0 0 6 58 1 0 0 0 0 7 26 1 0 0 0 0 7 33 1 0 0 0 0 7 60 1 0 0 0 0 8 22 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 53 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 27 1 0 0 0 0 25 31 2 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 32 1 0 0 0 0 27 35 2 0 0 0 0 28 34 1 0 0 0 0 28 59 1 0 0 0 0 29 62 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 36 1 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 32 63 1 0 0 0 0 34 67 1 0 0 0 0 35 37 1 0 0 0 0 35 68 1 0 0 0 0 36 37 2 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 70002478 > 1.2 > 1 47 97 72 62 29 82 83 52 63 15 88 35 73 17 95 67 58 87 37 28 96 12 31 76 93 75 90 27 55 24 54 89 19 68 79 60 46 51 16 7 81 59 40 74 71 38 77 48 45 85 3 10 69 5 21 42 86 41 64 57 80 39 50 4 36 70 22 32 49 94 43 92 11 33 20 44 65 2 6 25 91 84 34 53 61 14 78 13 66 18 56 23 9 26 8 30 > 43 1 -0.36 12 0.27 13 0.27 14 0.28 15 0.27 16 0.08 17 0.08 18 -0.15 19 0.31 2 -0.36 21 -0.15 22 0.43 23 0.14 24 -0.14 26 0.3 28 -0.15 29 0.47 3 -0.57 30 0.28 31 -0.15 32 -0.15 33 0.69 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.81 5 -0.62 52 0.15 53 0.15 58 0.37 59 0.15 6 -0.55 60 0.37 61 0.15 62 0.15 63 0.15 67 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 8 -0.62 > 11.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 1 7 donor 3 5 8 29 cation 6 16 17 18 19 20 21 rings 6 24 25 27 28 32 34 rings 6 25 27 31 35 36 37 rings 6 4 9 10 11 12 13 rings 6 5 8 19 20 22 29 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 042C272E00000001 > 115.1928 > 61.009 > 10100884 174 18334858316598839682 10280341 67 10665519582097806030 10930396 42 15123516904977592643 11963148 33 18338238142217090382 12013929 27 18041845137864570983 12218070 45 17917988360776713350 12539765 74 8286201665418968032 13165053 103 18261398793273591419 13383668 362 18340193152033955864 13782708 43 17894904148553394989 14279260 333 18410854343775112983 14344974 204 18267024956351509134 15064981 113 13767933415925328224 15320294 125 17846782940559929685 16728433 281 12540967452609573950 16990366 60 18410012160891171728 16993427 108 18410854352575472992 19303781 99 18412257372282982335 2026 5 18187085048424954379 208703 8 18410007758665627275 21585483 132 18113893832740740090 21987483 16 18338796819030986824 23569914 152 11747479581606356688 23569943 247 18338804524434905363 25025965 108 18200866362339996759 3711267 37 11095872792495759858 406291 66 18410575101890830322 437795 163 18409168796955222006 439807 62 18338804528655382049 4461854 278 17846786238267411014 4616759 239 17630605609380122912 5718773 13 18408325479841796552 5874358 3 18040986312151487666 9962374 69 18187085019704659808 > 718.93 29.28 5.52 1.55 22.7 2.27 -0.34 -40.01 8.2 0.56 0.99 -2.45 -0.81 -2.91 > 1557.422 > 390.7 > 2 5 10 $$$$