52744825 -OEChem-04192421353D 49 52 0 0 0 0 0 0 0999 V2000 4.5321 2.7611 -0.6263 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4705 2.2634 -1.1055 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0615 2.5506 0.9613 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2928 1.6931 -2.1185 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0646 -2.8443 -0.5710 O 0 5 0 0 0 0 0 0 0 0 0 0 7.6161 -0.7669 -1.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 0.5727 1.1956 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5613 0.0088 0.6063 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0605 -0.2793 1.1466 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8417 1.5638 -0.3488 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7758 -1.6263 -0.6577 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6030 0.9514 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 0.6783 2.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5665 0.0368 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 -0.2444 1.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 1.4177 1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 -0.3856 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4797 0.8847 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8166 0.5523 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2105 -1.7342 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1122 0.1412 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 2.0028 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5061 -2.1452 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4570 -1.2074 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1365 -0.8163 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5910 -0.1503 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8992 1.1058 -1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7683 -1.9958 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6650 -0.6544 -1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8412 -2.5017 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2880 -1.8326 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 1.9941 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 0.8668 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 0.3900 3.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 1.7144 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0103 0.3889 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2019 -0.9829 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7198 -1.2930 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 -0.0673 2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 2.4794 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 1.3258 2.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4808 -2.4795 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7316 -0.7637 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8448 0.8810 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7384 -3.2041 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4314 -2.5280 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0277 -0.1486 -2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3298 -3.4190 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1234 -2.2308 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 27 2 0 0 0 0 5 11 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 25 1 0 0 0 0 9 43 1 0 0 0 0 10 18 2 0 0 0 0 10 27 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 42 1 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 29 31 1 0 0 0 0 29 47 1 0 0 0 0 30 31 2 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 M CHG 2 5 -1 11 1 M END > 52744825 > 0.8 > 2 70 30 55 47 12 29 67 41 39 50 32 46 73 38 7 34 69 49 51 68 40 60 1 22 31 57 45 77 74 15 48 44 63 5 66 18 35 64 71 8 65 13 36 16 23 61 19 58 53 72 6 21 62 26 17 52 76 28 24 54 9 56 37 3 27 25 43 14 10 42 20 75 33 59 11 4 > 39 1 -0.34 10 -0.66 11 0.91 12 0.27 13 0.27 14 0.37 15 0.37 16 0.33 17 0.1 18 0.44 19 -0.14 2 -0.34 20 -0.15 21 -0.15 22 1.16 23 -0.15 24 0.13 25 0.1 26 0.09 27 0.69 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 4 -0.57 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.52 6 -0.52 7 -0.81 8 -0.84 9 -0.55 > 6.2 > 12 1 10 donor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 6 17 19 20 21 23 24 rings 6 25 26 28 29 30 31 rings 6 7 8 12 13 14 15 rings 6 9 10 18 25 26 27 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 0324D27900000002 > 102.1383 > 61.04 > 10554248 39 13912591754155494202 10670039 82 16298385725781920949 10693767 8 18264768762733727738 10928967 22 16845564327796506231 11135609 99 18201718479355517822 117089 54 17827927553443487555 12035758 1 14117793601121448386 12120059 9 18113899322358096042 12166972 35 18413672426130665336 12236239 1 17917153793550594032 12539765 74 10954042347223450354 12616971 3 16056878061466307041 13533116 47 18342460382488579568 13668630 136 18272370858218883767 13690498 29 18334288774228333607 13782708 43 18201720639090726710 14347424 109 9439140731513734076 14528608 73 17603580837834851705 15064986 266 18259711099692601841 15082195 135 17823993422785302668 15183329 4 17895191078281165147 1813 80 16128379298225614105 18681886 176 18343579634192236682 19958102 18 18259703419743086971 20028762 73 18272654519830346454 2026 5 18342175531747598639 20567600 247 18272369745986033746 21033650 10 17313382271835710557 21521239 73 18335421287678131866 22393880 68 18040426677643435641 2260408 40 11527948967504466952 23516275 100 17024588021754175653 23522609 53 17629793255572046873 23559900 14 18333454252775758032 23569943 247 17766571149422214074 23576562 1 16734127793313590470 2748736 6 13046209573313344295 3004659 81 18410289216056442971 329604 57 18201440302791994217 34797466 226 18187080702524321833 4015057 19 18337964470810582113 4098825 35 18335983091540065969 42767 28 18113893849819875361 439807 62 18272090513567521579 44880568 143 17894909620410822125 484989 97 18340211898316242162 513532 50 18041267834183005816 54039377 194 17989491818218637150 58083652 198 15625926647859602929 6004065 56 18412544319633570960 6328613 192 11602540931138182743 6608658 132 16298657305723590205 6669772 16 17770207568401179896 7495541 125 17704351091183910689 999808 66 17775567537805713175 > 573.63 21.41 2.68 1.54 2.97 0.18 0.34 14.14 -9.02 -1.6 -0.36 1.4 -0.45 0.71 > 1255.012 > 311.4 > 2 5 10 $$$$