6609643 -OEChem-05052415323D 85 88 0 1 0 0 0 0 0999 V2000 -1.9692 -0.6516 -0.7789 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5802 -0.9403 -2.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 1.0454 0.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 1.3838 1.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1868 3.1775 -1.7209 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 0.1929 -1.0677 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 1.3194 0.6141 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0824 0.3866 -0.4460 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5659 1.8321 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5236 2.4719 -0.4152 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7908 2.5184 -1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1423 -0.1741 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 3.2048 -1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8878 3.7382 -2.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 2.1995 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 -1.3835 -1.5414 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2076 -0.4883 -1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 -1.1636 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 1.1734 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 3.6648 -1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3727 0.2922 1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 3.3253 -2.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 1.6001 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 -2.8418 -1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7370 0.7412 1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8006 1.5844 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3277 1.4682 2.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5387 -0.4584 1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 -3.6699 -2.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9985 -3.3674 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7349 -0.7596 1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3938 2.9813 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4688 1.9010 3.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6798 -0.0255 2.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 1.1543 3.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 -5.0305 -2.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3034 -4.7280 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 -5.5594 -1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7481 -1.4300 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7196 -1.4638 2.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 -2.8244 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7174 -2.8581 2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7303 -3.5383 1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 0.3608 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0698 2.4460 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 1.8374 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 3.1267 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6326 1.8168 -2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8395 2.8351 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 0.0933 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1498 -1.2718 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 2.5711 -2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 4.0951 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 4.2899 -2.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 4.4192 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1797 1.5155 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 3.1440 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9776 -0.9992 -2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3435 -1.3728 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1454 -1.8213 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 4.2974 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2665 2.6966 -3.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 0.3980 -1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7605 1.1351 1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2702 1.0771 2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6045 0.8458 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2141 1.4469 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4145 2.0507 2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5776 -1.3775 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3815 -3.2689 -3.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2884 -2.7533 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6305 3.7633 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0419 3.1170 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4404 2.8172 3.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5958 -0.6067 2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5331 1.4908 3.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9253 -5.6781 -3.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 -5.1415 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1534 -6.6191 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5531 -0.8897 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 -0.9477 2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5363 -3.3543 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 -3.4141 2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6013 3.0889 -2.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7290 -4.6240 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 23 2 0 0 0 0 5 32 1 0 0 0 0 5 84 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 63 1 0 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 44 1 0 0 0 0 9 11 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 10 47 1 0 0 0 0 11 14 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 21 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 20 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 22 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 23 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 16 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 20 22 2 3 0 0 0 20 61 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 62 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 32 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 33 1 0 0 0 0 27 68 1 0 0 0 0 28 34 2 0 0 0 0 28 69 1 0 0 0 0 29 36 1 0 0 0 0 29 70 1 0 0 0 0 30 37 2 0 0 0 0 30 71 1 0 0 0 0 31 39 2 0 0 0 0 31 40 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 35 2 0 0 0 0 33 74 1 0 0 0 0 34 35 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 36 38 2 0 0 0 0 36 77 1 0 0 0 0 37 38 1 0 0 0 0 37 78 1 0 0 0 0 38 79 1 0 0 0 0 39 41 1 0 0 0 0 39 80 1 0 0 0 0 40 42 2 0 0 0 0 40 81 1 0 0 0 0 41 43 2 0 0 0 0 41 82 1 0 0 0 0 42 43 1 0 0 0 0 42 83 1 0 0 0 0 43 85 1 0 0 0 0 M END > 6609643 > 1.2 > 1 52 74 86 66 76 43 84 19 38 61 67 53 82 88 81 79 48 7 13 46 83 77 54 72 68 64 51 62 47 78 39 11 45 90 87 73 23 4 85 36 71 16 75 6 57 41 33 21 15 31 59 28 58 63 69 27 10 20 18 80 14 25 50 22 40 44 89 56 30 24 34 32 12 70 42 26 3 49 29 37 65 17 2 55 35 60 8 9 5 > 60 1 -0.43 10 0.06 12 0.14 13 0.14 14 0.14 15 0.06 16 0.42 17 0.66 18 0.3 19 0.57 2 -0.57 20 -0.29 21 -0.14 22 -0.29 23 0.57 24 -0.14 25 0.44 26 0.3 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 0.28 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.68 6 -0.73 61 0.15 62 0.15 63 0.37 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 0.06 80 0.15 81 0.15 82 0.15 83 0.15 84 0.4 85 0.15 > 12 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 donor 6 21 27 28 33 34 35 rings 6 24 29 30 36 37 38 rings 6 31 39 40 41 42 43 rings > 43 > 3 > 0 > 0 > 1 > 0 > 1 > 2 > 0064DAEB00000001 > 99.673 > 45.675 > 10462674 125 15758466427027672070 10677351 27 18261673766350180174 12422481 6 18340198583985845312 12608794 3 18342452634520292103 12988421 55 18201431446627484559 13383668 251 18200596887395870575 13782708 43 15574709205367281881 13947947 63 17202481091866605017 15064986 96 18267026060009982401 15392192 29 18272930484997090262 15684973 49 17417800786185785703 15776043 110 18191880130698058123 16989378 47 13190639264411229483 19303781 99 17604968370803168882 20587220 46 14784670639278562385 22223350 30 18057025007728257705 513202 73 18114455656779479600 5912855 24 18264475343383739220 6691757 9 18130488795792032570 > 845.61 19.31 6.75 3.28 7.69 7.08 -0.98 -4.54 -19.56 1.58 5.64 -4.08 0.33 -5.23 > 1776.904 > 470.6 > 2 5 10 $$$$