68516187 -OEChem-03282404243D 49 52 0 1 0 0 0 0 0999 V2000 3.6145 3.9829 0.6006 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6185 -0.8988 -0.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 0.9259 -0.4943 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2749 1.8865 -0.4837 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 -1.4265 -0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 -2.7135 -0.3101 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1178 -3.1124 1.5827 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 -0.3003 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6669 -1.4837 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9232 -1.2874 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5381 0.0943 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5473 1.2027 -0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 -0.1188 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1941 1.2431 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 -1.1550 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0501 1.9520 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 -1.8103 1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6554 2.5616 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 2.0283 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 -2.4021 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 -2.0444 -1.5309 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0131 -2.7894 2.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 3.2477 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 2.7144 1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4093 -0.6932 -1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7103 -2.9275 -2.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 3.3241 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1428 -2.3866 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 -1.6441 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6679 -1.3912 -1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6536 -2.0702 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4527 0.2105 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8237 0.1836 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8745 2.1606 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4591 1.3025 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7502 -1.5815 2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 2.5091 -1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1906 1.5653 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 -1.8854 -2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0718 -3.4096 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 -3.3570 3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3319 3.7212 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 2.7749 2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6485 -0.1598 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 -0.0579 -0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6251 -3.1730 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 -2.4368 -3.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2235 -3.8757 -2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 -0.0210 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 25 1 0 0 0 0 2 49 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 5 20 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 40 1 0 0 0 0 7 20 2 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 22 2 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 19 24 2 0 0 0 0 19 38 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 39 1 0 0 0 0 22 41 1 0 0 0 0 23 27 2 0 0 0 0 23 42 1 0 0 0 0 24 27 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 68516187 > 0.8 > 1 68 69 58 52 40 71 44 42 13 50 16 59 22 4 43 3 14 11 6 70 60 64 48 26 24 19 66 25 39 53 15 63 57 45 62 41 65 46 2 37 72 23 30 5 33 54 27 17 12 18 8 21 28 34 32 38 49 29 31 7 61 51 36 47 55 67 10 56 9 35 20 > 32 1 -0.19 12 0.26 13 -0.05 14 0.23 15 0.36 16 0.05 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.72 21 0.37 22 0.16 23 -0.15 24 -0.15 25 0.28 27 0.19 3 0.31 36 0.15 37 0.15 38 0.15 4 -0.71 40 0.4 41 0.15 42 0.15 43 0.15 49 0.4 5 -0.62 6 -0.87 7 -0.62 8 -0.33 9 0.18 > 5.8 > 10 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 donor 4 5 6 7 20 cation 5 3 4 8 13 14 rings 6 16 18 19 23 24 27 rings 6 3 8 9 10 11 12 rings 6 5 7 15 17 20 22 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 0415795B00000001 > 59.8757 > 50.851 > 10006869 2 17038696585509342377 107951 10 17752759406000729640 11524674 6 17913761993484770336 12156800 1 14277350210286322070 12166972 35 17604712132484816758 12293681 160 18044669598109459490 12553582 1 18122618354522514875 12597179 24 18194118757662449216 12788726 201 17472140574800846921 13149001 5 18335154106110287675 133893 2 18412272735270282457 13402501 40 18409729586735200900 14787075 74 18408611340122301110 15475509 8 17627235551081166165 15664445 248 18198903617502607839 17492 54 18261126183631157388 17909252 39 18199757014883269223 19319366 153 17390795458168356683 20028762 73 17332244707438052007 20567600 347 18123176072788947583 20600515 1 16091450851280778571 20642791 105 16385055563197141241 20642791 239 18045793294756114381 20642791 35 18338231571032834053 20691752 17 17822002134281163685 20775438 99 18125709326200511903 22182313 1 17971768910829071019 23366157 5 18041826347408524313 23419403 2 18047787993606314963 23557571 272 17697861597674445298 23559900 14 18338236084426654284 238 59 18269283524310446894 238918 7 17906175405400539539 3027735 51 17408242928830827198 3298306 158 18196374951396541900 352729 6 17613161084674884341 5265222 85 17762341710067566388 532947 4 18410855511726097004 57527585 103 17611515944596909626 59755656 215 18264759021356834613 6138700 20 18335691737821804000 70251023 43 18342744001208066531 > 517.6 8.18 4.98 1.78 7.44 1.96 -0.34 -1.19 4.77 -6.2 -0.79 -1.15 -1.3 2.12 > 1128.136 > 282.3 > 2 5 10 $$$$