46904932 -OEChem-04242418553D 73 76 0 1 0 0 0 0 0999 V2000 2.5313 -0.8582 2.8291 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0994 -0.6480 -2.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3551 3.5513 0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 -3.5057 0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 1.1097 1.5929 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 -0.6580 -0.6581 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 2.3878 -1.1393 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 -2.0669 1.8461 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 -0.5990 1.5688 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4907 0.5541 1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6699 1.5077 1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8552 -0.1334 2.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 1.1484 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 1.9817 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 1.7463 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 -0.3496 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 -1.7691 2.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0187 -0.7616 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4859 -1.4300 -1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4827 -0.9608 -2.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2168 -0.7537 -1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 3.1687 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8652 2.6350 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 -2.5578 1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5529 -2.6291 1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5517 1.2896 -1.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 3.2134 -1.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8492 -2.0102 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4013 -0.7244 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5548 -2.7662 -1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6587 -0.1981 -1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7039 0.0505 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 -2.2487 -2.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3562 -0.9731 -2.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2109 1.0876 -1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2523 1.3261 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5052 1.8437 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 -0.9398 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 0.8444 2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 0.2494 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0148 0.9941 2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 2.5709 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6212 1.5111 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3597 1.6682 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0365 -0.9042 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7137 -0.7256 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 -1.4318 3.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 -2.4876 2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4305 0.2472 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2533 -1.3576 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5194 -1.1815 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4181 -2.5201 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7812 -0.0042 -3.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3345 -1.7062 -3.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 2.8547 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 3.8295 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 3.8034 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -1.2800 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4091 -3.7124 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3915 -2.5056 1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 0.6163 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 0.7062 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 1.7042 -2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8339 2.5698 -2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6136 3.9208 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5399 3.7688 -2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1256 -3.7612 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5304 -0.3015 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 -2.8372 -3.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5448 -0.5882 -3.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4166 1.5125 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4813 1.9159 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9308 2.8373 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 21 2 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 58 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 38 1 0 0 0 0 10 15 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 13 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 24 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 25 28 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 30 67 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 32 36 1 0 0 0 0 32 68 1 0 0 0 0 33 34 2 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 35 37 1 0 0 0 0 35 71 1 0 0 0 0 36 37 2 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 M END > 46904932 > 1.8 > 1 48 19 20 46 24 84 8 7 18 82 92 89 90 5 83 36 86 2 52 44 40 88 72 91 60 77 68 50 39 28 14 55 38 61 26 62 45 30 76 64 56 69 9 75 25 85 71 17 58 49 66 74 10 22 32 35 34 43 67 29 31 12 42 57 78 27 73 15 63 6 47 79 87 16 41 54 37 33 23 3 81 53 13 70 65 4 59 11 21 51 80 > 41 1 -0.57 10 0.14 11 0.3 12 0.57 14 -0.03 15 -0.12 16 0.3 17 0.06 18 0.3 2 -0.57 20 0.06 21 0.57 22 0.14 23 0.62 24 0.57 25 0.44 26 0.3 27 0.3 28 -0.14 3 -0.57 30 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.57 5 -0.47 58 0.37 6 -0.66 67 0.15 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.73 9 0.06 > 12.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 5 6 18 19 20 21 rings 6 28 29 30 31 33 34 rings 6 29 31 32 35 36 37 rings 6 5 9 10 12 14 15 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 02CBB66400000001 > 90.6609 > 45.7 > 10577160 103 18336834212556639540 11513181 2 17981321501762410684 11621639 254 17605015692325938692 12422481 6 16774077375719306772 14840074 17 17749106643742735733 14930077 153 17386587854606893932 15328829 1 16515950511935558816 15361156 5 18342461473584632084 19311894 1 18187930646329173579 19958102 18 18260835848158306098 20764821 26 17760047802377848743 21458453 9 10159683686935018774 21795232 40 16845570898658736527 23536364 44 18334579065802381219 25223398 141 17098023132442191220 2838139 119 14273453704513120358 3493558 16 12324540717547711974 4173938 306 12462475495510227851 4173938 77 14707790509947394278 4258327 124 15864338174096785415 437795 70 18412545405500485404 4394409 98 18260840297797555542 4435113 14 18271250520732357782 44880168 125 17846211185807285599 469060 322 17774736289950985158 563151 40 18193845842687785913 > 718.04 15.54 3.84 3.04 19.88 0.89 -0.63 -5.87 -10.78 -2.96 0.03 1.24 -1.27 2.19 > 1525.202 > 401 > 2 5 10 $$$$