60190077 -OEChem-04262415103D 85 90 0 1 0 0 0 0 0999 V2000 4.9353 -2.6867 1.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4286 2.2509 2.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 -6.3699 -1.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3948 2.8762 -3.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 4.7932 1.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6334 2.6371 -0.7201 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 -0.7407 0.3806 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.4573 1.6834 1.2945 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 -4.0583 -0.2118 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1417 2.8656 0.1415 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3139 3.8011 -1.4085 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2386 -0.6791 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7078 -0.2700 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2595 -2.1334 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2556 0.2112 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 -0.4784 2.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 -2.7887 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 -2.2219 0.3426 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5460 1.6554 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9379 0.9953 2.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -3.0487 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1882 -4.2457 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -0.0822 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 -2.8652 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 -2.9839 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 -5.0549 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 -5.3760 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 2.2806 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0501 1.2959 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9473 -4.1062 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 -5.2855 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 2.4194 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 1.4492 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 2.7261 -1.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9586 3.6963 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4678 3.0055 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1160 3.8497 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 -7.5486 -1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5261 2.1728 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0154 4.0011 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6926 0.9382 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 5.1710 -1.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 1.6850 -4.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 4.5639 2.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7488 0.8176 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 -0.6598 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 -0.2112 -0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4717 0.2037 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 -0.9861 3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -0.9421 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 -2.4534 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 2.1820 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3672 2.1889 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.5006 2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6395 1.0671 3.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8222 -0.6310 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -0.0539 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 -3.9414 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2468 -2.4259 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 -2.0732 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8283 -5.4310 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1306 -4.6295 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -5.8626 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 -6.2661 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0329 -4.0468 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3790 -3.0927 2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 3.4293 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8073 2.2440 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2982 0.5417 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 4.8449 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0929 -8.3083 -1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -7.9471 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7397 -7.3870 -2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8008 0.3068 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5362 0.3488 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8860 1.1700 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 4.8519 -2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0313 5.8099 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8798 5.7814 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4159 1.1200 -3.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 1.0738 -4.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 1.9910 -5.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 4.0233 2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 4.0711 2.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5978 5.5444 2.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 66 1 0 0 0 0 2 28 2 0 0 0 0 3 31 1 0 0 0 0 3 38 1 0 0 0 0 4 34 1 0 0 0 0 4 43 1 0 0 0 0 5 35 1 0 0 0 0 5 44 1 0 0 0 0 6 11 1 0 0 0 0 6 39 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 28 1 0 0 0 0 9 17 1 0 0 0 0 9 22 1 0 0 0 0 9 26 1 0 0 0 0 10 28 1 0 0 0 0 10 36 1 0 0 0 0 10 67 1 0 0 0 0 11 40 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 17 2 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 20 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 18 24 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 23 29 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 30 2 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 31 2 0 0 0 0 27 64 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 32 35 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 37 1 0 0 0 0 35 37 2 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 44 85 1 0 0 0 0 M END > 60190077 > 1.2 > 1 8 77 18 30 51 78 37 38 28 26 59 69 60 16 67 13 76 55 14 57 23 11 15 29 43 17 74 27 70 24 40 19 68 58 72 62 44 54 9 6 42 32 36 4 56 65 66 75 73 3 33 47 35 34 48 53 64 63 46 10 71 52 7 12 25 49 41 20 31 45 22 5 50 21 39 61 2 > 49 1 -0.68 10 -0.49 11 -0.41 12 0.18 13 0.27 14 -0.18 17 -0.33 18 0.45 19 0.3 2 -0.57 20 0.3 22 -0.15 23 0.41 24 0.28 25 -0.15 26 0.26 27 -0.15 28 0.69 29 -0.14 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 0.08 35 0.08 36 0.06 37 -0.15 38 0.28 39 -0.04 4 -0.36 40 0.11 41 0.18 42 0.18 43 0.28 44 0.28 5 -0.36 6 -0.02 60 0.15 64 0.15 65 0.15 66 0.4 67 0.37 68 0.15 69 0.15 7 -0.81 70 0.15 8 -0.66 9 0.05 > 10.6 > 16 1 1 acceptor 1 1 donor 1 10 donor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 9 cation 5 6 11 36 39 40 rings 5 9 14 17 21 22 rings 6 21 22 25 27 30 31 rings 6 29 32 33 34 35 37 rings 6 7 12 13 14 17 18 rings 6 8 12 15 16 19 20 rings > 44 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03966D7D00000001 > 145.5513 > 81.376 > 10930396 42 16974461433205076600 11170278 133 18337121106700259871 12202916 173 17610898989471391026 12788726 201 17760370285754796130 1361 2 18123184602309043987 13617811 41 17401758022287794611 14725015 67 17333074830032033056 14790565 3 18411131438111489391 14932702 115 18130506447854522689 15082195 135 18193552260335645145 15198563 99 17834401498521565933 15274700 147 17321579384007633965 18365409 1 18200015275303379710 19319366 153 17913467066448624287 21641784 216 17832714843152323182 21792964 463 17605565559307530239 23559900 14 17978779122359272537 23576562 1 18189068529310882142 3534868 343 17982170011761095521 376196 1 18041567936153356409 4066623 53 17404295695646577431 57591035 28 17328582234083903589 6677587 24 17682078172967327477 > 845.38 12.24 11.54 2.41 3.44 5.2 1.27 -12.43 5.08 -18.62 4.27 3.29 -1.99 -1.06 > 1832.612 > 464.7 > 2 5 10 $$$$