60183824 -OEChem-05072408203D 78 82 0 1 0 0 0 0 0999 V2000 -8.6835 1.1848 -0.0556 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7892 -0.7664 -1.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 1.1881 2.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4398 1.6454 2.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 1.9412 0.7939 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8096 -1.1077 -0.5923 N 0 0 1 0 0 0 0 0 0 0 0 0 3.5526 1.8276 -0.1863 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 1.0084 -1.1295 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4490 -0.4751 -0.8395 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2868 1.9914 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 -1.4227 -1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 2.4400 1.6555 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0710 1.2643 -2.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7642 0.9490 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 1.3595 1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 -0.3233 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -2.0595 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 -1.5249 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3562 -0.2034 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -2.3368 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.1556 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 1.3033 2.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 3.5535 2.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9622 -1.6063 -1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8127 -1.6701 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 3.2721 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0642 -1.8696 2.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2337 -1.1204 -1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 -3.4813 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 1.6466 -1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2239 -0.8605 -1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 -0.6449 -2.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 -3.0068 2.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 0.7185 -2.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 -3.8115 2.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0388 -1.3119 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5777 0.2818 -1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2076 -0.6213 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7466 0.9724 -1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5615 0.5208 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 1.2583 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 -0.5846 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 1.7980 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 3.0241 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3031 -2.4709 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 -1.3588 -2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 2.8804 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 0.7313 -2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 2.3294 -2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2175 0.9628 -3.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 -2.1304 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6756 -2.8325 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 0.3832 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5426 1.1007 3.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 3.2132 3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 4.0297 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 4.3291 1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1046 -2.6889 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8054 -1.4673 -2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 -1.2060 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 -2.7555 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8748 -1.5019 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 3.6002 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 3.5805 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 3.7108 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1448 -2.1870 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 -1.2531 2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5638 -4.1300 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6109 2.7064 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9046 -1.3486 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8355 -3.2640 3.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1367 1.0673 -3.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -4.6991 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7915 0.8935 3.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7813 -2.2052 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9501 0.6464 -2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8433 -0.9734 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0220 1.8622 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 74 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 31 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 67 1 0 0 0 0 28 32 1 0 0 0 0 28 66 1 0 0 0 0 29 35 1 0 0 0 0 29 68 1 0 0 0 0 30 34 1 0 0 0 0 30 69 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 70 1 0 0 0 0 33 35 2 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 38 77 1 0 0 0 0 39 40 1 0 0 0 0 39 78 1 0 0 0 0 M END > 60183824 > 1 > 1 2 4 34 13 29 7 31 15 26 32 41 23 42 38 17 6 9 30 21 5 40 24 39 33 27 14 16 25 37 28 10 22 12 36 11 3 19 35 18 8 20 > 49 1 -0.19 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.56 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 0.19 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 9 0.28 > 7.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 35 rings 6 19 21 28 30 32 34 rings 6 31 36 37 38 39 40 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396551000000001 > 122.0876 > 50.837 > 10165383 225 17748829640185670574 10258939 38 16443337650944122879 10675989 125 18340762766722033368 11093857 5 17753332259616589962 11479125 193 17246134177132310637 11578080 2 15652720458234394724 11828532 37 13757781686087261871 12013929 112 16701753644586789669 12788726 201 18271805666677285635 1361 2 17749394810173031956 14068700 675 16343712023316698177 14114211 68 17894923914578940838 14400156 260 18272651229531470201 14747282 305 16340927986914096335 15001296 14 17702651289631594177 15183329 4 18342736304905941705 15320295 40 10951776231233864415 15439362 3 17901676178398835628 21033648 29 17896320401624725636 21133410 62 18261405472438353675 21792965 302 18342458171166679504 21927370 108 17537978300840255818 22223350 30 14691707996259116815 23559900 14 17417243368307638751 24893992 56 17917992807444379639 2818148 4 17914905227573437042 4340502 62 13623525779553281038 46939830 39 18412269467196711877 513532 50 17559658702622125610 57527306 92 17774996925588126160 6081469 158 14908183024185948269 6086070 43 17845927546399205135 70251023 43 18193558865847627046 > 783.36 16.15 3.76 2.85 29.32 1.44 1.43 -2.55 -9.63 -3.09 2.59 -1.54 -0.75 -1.59 > 1694.419 > 432.6 > 2 5 10 $$$$