60193585 -OEChem-04262403273D 68 72 0 1 0 0 0 0 0999 V2000 4.3846 -0.5170 -2.1592 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5581 -4.0195 0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5672 6.0972 0.8714 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 -0.5465 -0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 -1.9434 -0.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7118 1.5022 -0.3385 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6932 -4.8553 1.1259 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4821 -0.3123 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2841 -0.5686 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 0.1556 -1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 -1.5698 -1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 0.7669 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 0.0038 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9159 -0.0953 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 0.3906 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 -0.9746 -0.8071 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5822 2.1387 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1296 0.4128 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3144 -1.5318 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 2.5807 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3175 -0.1770 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7955 -1.4354 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 -1.0759 -2.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 -3.1946 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4234 3.0658 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 3.9010 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 -3.5262 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 4.3888 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 4.7993 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 -4.8193 2.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 -5.4967 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9464 6.4558 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 0.2232 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0853 -1.5238 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0806 -0.2313 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 1.2343 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6659 -2.3978 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2139 -1.3702 -2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4373 1.0532 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7410 -0.5370 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8288 0.4750 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 -1.1808 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1713 1.5057 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1238 0.0386 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1869 -2.1818 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 -1.9579 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 1.5279 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6850 0.5344 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1486 -0.3996 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3388 -2.3311 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9248 -1.3405 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -0.5493 -2.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 -2.1232 -2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 2.7734 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 4.1561 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1061 -2.7882 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5461 -3.5102 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 5.0977 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7611 -0.5968 -3.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8786 -5.8394 2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6189 -4.2712 3.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0342 -4.3609 2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6782 -4.9321 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 -6.5120 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 -5.5935 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0121 7.5207 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 6.3369 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5305 5.9179 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 59 1 0 0 0 0 2 24 2 0 0 0 0 3 29 1 0 0 0 0 3 32 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 47 1 0 0 0 0 7 27 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 16 23 1 0 0 0 0 16 42 1 0 0 0 0 17 20 2 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 M END > 60193585 > 1 > 1 30 42 14 2 9 32 21 17 6 37 19 13 31 33 18 41 45 29 12 43 7 16 35 3 26 8 44 24 5 38 20 11 36 4 27 22 10 40 39 28 23 34 15 25 > 31 1 -0.68 10 0.21 11 0.3 12 -0.16 13 0.27 15 -0.33 16 0.48 2 -0.57 20 -0.15 23 0.28 24 0.57 25 -0.15 26 -0.15 27 0.33 28 -0.15 29 0.08 3 -0.36 30 0.27 31 0.27 32 0.28 4 -0.69 47 0.27 5 -0.66 54 0.15 55 0.15 58 0.15 59 0.4 6 0.03 7 -0.81 8 0.16 9 0.21 > 9.2 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 6 donor 1 7 cation 4 4 8 9 10 rings 5 14 18 19 21 22 rings 5 6 12 15 17 20 rings 6 17 20 25 26 28 29 rings 6 5 8 11 12 15 16 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967B3100000001 > 96.9351 > 66.155 > 10074138 170 16968270645304834315 10411042 1 18270973327727096044 10675989 125 18199758110195141777 1100329 8 18268147737636763118 11136131 41 18339350968111797385 12107183 9 17907280398024673640 12293681 160 18121816973738871516 12788726 201 17760950453689093203 13140716 1 18194116545532407948 13540713 5 17612051282511423310 13955234 65 18409449232665736083 140371 6 17473255479686780143 14150023 79 18193836166120751185 14910700 183 18338785836509571064 15439362 3 18055077819928430044 15878777 1 10646406057789816503 15927050 60 17838619207660995638 16992752 21 18050575045525578806 17980427 26 18196357329029435687 18393751 57 17903630023946934773 18681886 176 17632582656025200103 19301679 30 17690281513321759027 19319366 153 18261967314021122150 21344244 78 18192136119133567282 23559900 14 18341615958186058411 23845131 108 17904758135154701795 24771293 8 17988652899869140440 283562 15 18193860166893659612 376196 1 17769374155740203485 4058900 60 18122635113211058673 44280117 145 17546447783333304198 504843 32 17471277926451520501 57527295 17 18261968336391532219 6058803 2 17468499018729941742 6697151 62 18119782770085561111 77188 2 18266734688821655107 79837 15 17474386254592162145 9896288 288 17402036804225974763 > 621.01 10.89 9.45 1.46 30.14 5.65 0.13 -4.93 0.7 -17.83 -6.52 -1.51 -1.41 -1.07 > 1332.608 > 347.9 > 2 5 10 $$$$