53300687 -OEChem-05082414143D 69 73 0 1 0 0 0 0 0999 V2000 1.4027 -0.3144 1.1160 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 0.0955 2.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0311 0.2952 0.6397 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2634 0.7157 0.0973 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1572 0.8229 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 -2.0413 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 -0.0290 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 2.2054 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4692 0.7147 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 0.2136 -1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 -2.9830 1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3496 -0.2668 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 -2.4477 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0498 0.4321 1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3438 2.8012 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 2.9810 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 -4.3312 1.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 -0.0432 -1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 -3.7959 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3400 0.6556 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 -4.7377 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.4180 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4803 1.6516 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 0.8124 -2.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6611 -0.3220 1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0097 -0.9444 -1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 4.1728 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2253 4.3526 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0341 4.9484 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6831 1.5518 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6928 0.2532 -3.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8639 -0.4221 2.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1023 -1.5037 -2.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 -6.1791 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0141 0.6576 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8749 0.5149 2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 -0.9048 -4.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3933 0.3730 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0938 0.5616 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 1.9043 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 -2.6745 2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 -0.6222 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 -1.7465 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8334 0.6211 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 2.2127 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 2.5550 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 -5.0553 2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8565 -0.2293 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3096 -4.1003 -1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1063 1.0168 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3456 2.4636 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 1.7253 -2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 -1.0782 1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5186 -1.4568 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2217 4.6369 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 4.9563 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 6.0162 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4706 2.2809 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 0.7218 -4.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0152 -1.2316 2.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6823 -2.4087 -3.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 -6.4095 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2073 -6.4328 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 -6.8230 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1074 1.6874 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7624 0.4892 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2527 -0.0241 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8119 0.4364 2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5157 -1.3406 -5.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 39 1 0 0 0 0 4 8 1 0 0 0 0 4 38 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 40 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 23 2 0 0 0 0 9 25 1 0 0 0 0 10 24 2 0 0 0 0 10 26 1 0 0 0 0 11 17 1 0 0 0 0 11 41 1 0 0 0 0 12 18 1 0 0 0 0 12 42 1 0 0 0 0 13 19 2 0 0 0 0 13 43 1 0 0 0 0 14 20 2 0 0 0 0 14 44 1 0 0 0 0 15 27 1 0 0 0 0 15 45 1 0 0 0 0 16 28 2 0 0 0 0 16 46 1 0 0 0 0 17 21 2 0 0 0 0 17 47 1 0 0 0 0 18 22 2 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 30 1 0 0 0 0 23 51 1 0 0 0 0 24 31 1 0 0 0 0 24 52 1 0 0 0 0 25 32 2 0 0 0 0 25 53 1 0 0 0 0 26 33 2 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 36 2 0 0 0 0 30 58 1 0 0 0 0 31 37 2 0 0 0 0 31 59 1 0 0 0 0 32 36 1 0 0 0 0 32 60 1 0 0 0 0 33 37 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 M END > 53300687 > 1 > 1 5 6 18 19 24 4 17 20 23 10 16 14 13 12 22 9 15 11 7 8 21 3 25 2 > 61 1 0.98 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.7 20 -0.15 21 -0.14 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.9 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.14 35 0.14 36 -0.15 37 -0.15 39 0.36 4 0.41 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.56 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.14 60 0.15 61 0.15 68 0.15 69 0.15 7 -0.14 8 -0.14 9 -0.14 > 8 > 8 1 2 acceptor 1 3 cation 1 3 donor 6 10 24 26 31 33 37 rings 6 6 11 13 17 19 21 rings 6 7 12 14 18 20 22 rings 6 8 15 16 27 28 29 rings 6 9 23 25 30 32 36 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 032D4DCF00000001 > 99.179 > 40.599 > 10006869 2 17981607061675428649 10010297 198 18052263894915447761 10190108 129 18051720779010399000 102385 1 17762064641557814448 10369192 42 18113910350889041270 1100329 8 18265906932907739944 11421498 54 18267313044638580169 11445158 3 17822583805707131885 11578080 2 16880761734657433445 12047536 79 17626137178062739137 12058002 1 17053919581857124344 12156800 1 16534875589107754343 13149001 5 18048578598564614660 133893 2 18048850156040657417 13911987 19 18260542325613259452 14955137 171 18340218439408853296 15274700 242 18337381661645489794 15361156 5 17846224414544583136 15849732 13 17917998261056501901 15927050 60 17904498642016551088 16112460 7 18194681694688536872 19311894 1 18270950328325678982 19319366 153 18272090435599078059 20775438 99 17187521441844329886 23558518 356 17983286324809374675 27425 322 18273495701648154580 3178227 256 18191046627774717321 3380486 77 17689381244861886496 469060 322 17749105655716102975 6009941 240 15051728682154780150 6691757 9 18193248954625348858 > 754.44 10.39 6.31 3.07 3.71 5.03 3.28 -4.11 -1.96 2.44 -1.97 -3.73 0.74 -1.58 > 1626.44 > 412.6 > 2 5 10 $$$$