60184636 -OEChem-04252404323D 81 85 0 1 0 0 0 0 0999 V2000 -5.6820 -2.3002 0.0239 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9689 -2.2144 -1.3122 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6859 -1.9839 0.8256 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7606 1.5924 0.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 -0.2488 1.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0154 0.9304 -1.8252 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 1.0896 -0.6164 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 3.1572 0.2640 N 0 0 2 0 0 0 0 0 0 0 0 0 2.3715 -1.7197 -1.4463 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 2.7263 -1.3123 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3536 2.3226 -0.5121 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4968 1.4954 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4613 3.5415 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5093 2.0385 -0.3076 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2576 3.4660 -2.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -1.0901 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3504 -0.0781 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -1.6823 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 0.7359 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 -1.3015 1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 -2.6666 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -0.1584 2.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 -2.6634 -1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8789 1.3863 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 2.5725 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6178 2.9464 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4549 4.1719 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3528 -1.5214 -2.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6229 -2.1045 2.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 -3.5608 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 0.1672 3.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 -3.5107 -2.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7994 2.0484 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4004 -1.7694 4.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 -4.4133 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -0.6328 4.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0704 -4.3869 -2.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 0.6713 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0786 2.5939 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7099 -0.1604 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1734 1.7620 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9891 0.3849 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5133 -1.6330 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2109 3.4178 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 1.6508 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8232 0.6833 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 1.7016 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 4.3383 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 3.9630 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 2.8717 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 4.4437 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 3.6553 -3.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 2.8794 -3.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 0.1173 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 1.3161 1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6675 2.1245 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0581 0.5404 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6419 1.8699 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 2.8659 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9580 3.4640 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 3.9022 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 2.4714 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 4.3143 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4535 3.8607 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 5.1421 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 -0.9081 -3.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 -1.0536 -2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 -2.4973 -2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -2.9918 2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 -3.5920 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 1.0498 3.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 -3.4952 -3.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8062 -2.3928 5.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 -5.1021 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -0.3682 5.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -5.0569 -3.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9034 0.5426 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 0.2385 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2367 3.6649 -0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1693 2.1867 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8550 -0.2453 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 43 1 0 0 0 0 3 43 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 17 2 0 0 0 0 6 24 1 0 0 0 0 6 77 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 12 46 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 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 21 23 1 0 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 23 32 2 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 33 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 36 1 0 0 0 0 31 71 1 0 0 0 0 32 37 1 0 0 0 0 32 72 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 37 2 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 40 1 0 0 0 0 38 78 1 0 0 0 0 39 41 2 0 0 0 0 39 79 1 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 41 42 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 60184636 > 1 > 1 53 43 50 63 9 39 59 29 7 71 46 24 8 66 48 62 74 31 58 22 27 13 61 54 16 68 64 52 56 47 5 10 42 19 30 70 72 67 57 55 12 3 14 69 17 2 35 40 18 60 49 32 36 45 4 44 65 28 41 6 15 51 38 23 33 37 20 73 21 25 34 26 11 > 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.56 40 -0.14 41 -0.15 42 -0.15 43 1.16 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 > 8.2 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 31 34 36 rings 6 21 23 30 32 35 37 rings 6 33 38 39 40 41 42 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396583C00000001 > 125.9311 > 50.837 > 11093857 51 18126835011347771279 12156800 1 17767650079106622376 13383661 66 17773343246740614279 13636023 20 18202282515450394167 13726171 33 18336831905557925505 15001296 14 18407758132174329365 15131766 46 14492475403375829340 15297060 5 18202567267782076601 16114785 44 14251735312684682001 17909252 39 18198073477390596236 19319366 153 17822560724610749435 20764821 26 16027310711952630693 21133410 90 16842214269836766043 22121540 332 16912253160926880392 25222932 49 17894910733476686227 3493558 16 15580079443669257455 463206 1 18123474049172512309 > 830.55 10.56 5.85 3.49 10.5 1.6 4.39 -5.54 -3.56 1.04 -3.25 -3.18 2.22 -0.55 > 1797.646 > 458 > 2 5 10 $$$$