69926171 -OEChem-03292400413D 48 51 0 1 0 0 0 0 0999 V2000 4.0201 1.2853 -1.3214 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9819 1.7616 1.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9252 -0.6013 -1.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 0.5663 -0.1665 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3788 1.1263 0.6788 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3528 -0.7532 1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0261 0.4853 0.1541 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2474 -2.0153 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8237 -0.6244 1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9002 0.4669 -1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2350 -1.9097 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7045 -0.4551 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7056 1.2076 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 1.2265 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 1.3096 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 1.1610 -1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0687 1.3276 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2839 1.1791 -1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 1.2625 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6835 -0.1711 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7573 -0.1031 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0967 -1.4026 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2444 -1.2663 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 -2.5659 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6574 -2.4977 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6955 -0.8301 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2806 1.3819 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2253 -2.1357 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4761 -2.9060 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1310 -1.5165 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9512 0.2366 2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3984 1.4383 -1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2988 0.3426 -2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7054 -2.0648 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9753 -2.7175 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5188 -1.1902 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1947 0.5265 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3014 0.0445 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 1.3580 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 1.1249 -1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 1.3984 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 1.1332 -2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 -1.4863 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0809 -1.2288 1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 -3.5250 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0368 -3.4036 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1521 1.1524 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0357 1.9826 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 21 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 69926171 > 0.8 > 7 12 21 11 23 27 26 31 34 30 22 1 33 24 25 15 17 29 19 2 10 4 6 20 8 28 18 13 32 3 9 5 14 16 > 33 1 -0.2 10 0.27 11 0.27 12 0.27 13 0.54 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 0.1 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.81 38 0.37 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.4 5 -0.9 7 0.3 > 6.2 > 8 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 1 5 donor 6 14 15 16 17 18 19 rings 6 20 21 22 23 24 25 rings 8 3 6 7 8 9 10 11 12 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 042AFD1B00000007 > 81.0773 > 40.596 > 10 15 15267342924650437376 10670039 82 12901536919356002270 10939801 23 17987794258623255774 11070050 100 14261349120757419998 11796584 16 18411138017668772247 12516196 113 18060419118460716553 12596602 18 16845297137633472362 12670543 26 15357694184640800700 12760667 363 18343584027943487769 13533116 47 18411983576892568888 13685833 64 18261114071142660073 13885169 86 11527647714156450514 14211702 104 18410864256316714238 14251740 57 18058456413803385534 14251751 18 18409167727049332095 14251764 75 13396906589426170770 14347332 77 18408042888205419293 14848178 5 18409168783875050406 15119646 104 18409735044905151275 15183329 4 16298103168309920904 15188451 53 18341326708959657584 15326921 28 17342959048971720273 15419008 42 17973147444674760559 15475509 35 18272644645800110386 15510800 12 18188505583658151002 17857418 61 18341896294205157887 18335252 114 8286206028830907434 19377110 9 17775573035094657848 19958102 18 17749104508954105035 20028762 73 18340767040641910270 2026 5 18113614556476535683 20567600 247 18410289233141483146 21033650 10 16081365194644730565 21623969 137 18341610400182061662 21637258 2 18408598150182867028 21641784 216 13695860398686630135 22061861 79 17603307059101873327 22122407 14 9799406758847490286 22224240 67 14549016585420615501 22393880 68 16371009667155795897 23198884 109 14129061426384591205 23522609 53 18053979300638605233 23536364 44 16515956000307540717 23559900 14 18337945800962448033 25122255 55 18334019388793582147 2838139 119 7925914768169083954 29717793 49 17749108902389112132 3004659 81 18041000639892990694 3009799 131 16226046713002991460 33382 64 18409732846340877016 3472631 163 8790876389754292920 34797466 226 16298679394223610349 3886686 26 16764810442733489694 397830 11 12103554334073921845 4058900 60 11386356007347544937 4340502 62 18272650186635008316 439807 62 18336549443050070191 46194498 28 17240203261588313012 463206 1 18340208595665719867 5104073 3 15912498878777322766 531348 171 18333727993133228613 5326457 24 18335423473758437086 559249 180 18337110073625608397 59682541 52 16443335460189151979 8988823 20 18413388757227285808 960060 61 16950292797415076662 > 497.53 19.09 2.36 1.43 3.54 1.23 -0.02 10.84 1.26 -2.24 -0.04 0.48 -0.31 -0.79 > 1063.087 > 277.9 > 2 5 10 $$$$