70725088 -OEChem-05112407483D 49 52 0 1 0 0 0 0 0999 V2000 4.2714 -0.5130 1.4184 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5431 -2.3616 -0.2016 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6988 0.1434 0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9001 0.5716 -0.1058 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2025 -0.4042 -0.1378 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0745 1.9752 0.1236 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 3.3837 0.3535 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9744 -1.3484 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 -0.4038 0.0107 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3124 -2.6670 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3525 -1.5888 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1819 1.0560 -0.4611 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5746 -0.7181 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 1.6774 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3785 1.8266 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 0.7226 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 -0.2639 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 2.0800 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 0.9965 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3757 -1.3724 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 1.1313 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7665 -1.2467 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 0.0066 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8663 -3.0358 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3895 0.3529 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 -1.3228 -1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4209 -3.5221 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9342 -2.9262 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6613 -1.1080 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1564 -1.7232 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2223 1.0772 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4228 -1.0757 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1783 -1.4647 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 2.0432 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5798 2.5092 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3172 1.3746 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 2.8612 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3853 1.8541 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8409 -1.3201 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 -2.3617 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0127 2.0965 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 3.6193 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 4.1271 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4934 -3.8979 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4244 -2.3751 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9570 -3.3926 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4579 0.4363 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2346 -0.4928 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0546 1.2810 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 39 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 7 42 1 0 0 0 0 7 43 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 26 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 70725088 > 0.8 > 1 7 13 4 11 3 9 6 8 10 12 5 2 > 32 1 -0.68 10 -0.2 11 -0.2 13 0.37 14 0.37 16 0.72 17 0.31 18 0.41 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.28 25 0.28 26 0.1 27 0.1 28 0.1 29 0.1 3 -0.36 30 0.1 39 0.4 4 -0.84 40 0.15 41 0.15 42 0.4 43 0.4 5 -0.62 6 -0.62 7 -0.9 8 -0.19 9 0.38 > 5.6 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 7 donor 4 4 5 6 16 cation 5 4 9 12 13 14 rings 6 17 19 20 21 22 23 rings 6 5 6 16 17 18 19 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 04372DE000000001 > 113.9309 > 45.707 > 10595046 47 18409454696006632644 10622 236 17127590318768522759 10835480 77 18337666520307954013 10906281 52 18200607917093237517 11524674 6 16702297927921220447 11578080 2 16808126892952610327 11796584 16 18113610209779019651 12107183 9 17762057636597757376 12236239 1 18113900476437525997 12403259 226 18412542102819074904 12760667 363 18271805692473469397 12788726 201 18263076626747982097 12916754 54 18411984650423357248 13167823 11 18410292514844449054 13533116 47 18341891883795945384 13862211 1 18343580738003839893 14341114 176 18409172107994997772 14347332 77 18337106765973120572 14420673 8 18053952745203609726 14461889 52 18265611164606714744 14866123 147 18198349459790288433 15042514 8 18411142429001150849 15183329 4 18408603634634622919 15196674 1 18411139160045754822 15352361 1 18411983571985431390 17492 89 18410576180523635934 17844677 252 18340212903770806928 17857418 61 18412262805369281550 1813 80 17748826340943795052 18335252 98 18262527016583089034 18927931 339 18343308045992864575 19958102 18 18115860824524246103 20028762 73 18272366447878873366 21033648 29 17058909075835736874 21236236 1 18272089336673045209 21267235 1 18410581655978982991 21279426 13 18334573547165343327 21792934 111 18343012268865066817 22393880 68 18040708130844746182 22950370 63 18338804514984457769 23402539 116 18273490178900135989 23522609 53 18055385550040253848 23559900 14 18339073895423446961 239999 70 18411139135104398918 3004659 81 18259702294213098862 312423 11 18336277785988315852 314194 84 18198344154972765079 335352 9 18411418389419292749 350125 39 18341333314846374564 4073 2 18114749338364495026 4214541 1 18339925896775985780 465052 167 18343590650741237262 5104073 3 18272937111439778752 559249 180 18266176132429873429 59755656 215 18336544906852241487 7495541 125 17775563156986095928 7970288 3 18268146646568266863 9709674 26 18335426802616476410 > 476.96 15.76 2.99 0.8 2.76 0.24 -0.04 7.77 1.24 -0.42 -0.47 -0.15 0.15 0.66 > 1033.209 > 264.4 > 2 5 10 $$$$