56846689 -OEChem-04202400283D 43 45 0 1 0 0 0 0 0999 V2000 4.5355 2.7170 -0.3802 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5799 1.1538 0.6695 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -1.7507 0.1155 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.5693 0.6428 -1.7396 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 -1.1791 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6548 -0.9383 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 -1.1923 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6239 -0.2732 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5752 0.5176 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 -0.5640 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 -3.1610 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 -0.8113 -1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5378 1.1781 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6597 -0.3813 1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 0.8012 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9516 -1.3485 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5736 1.0707 1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6170 -0.0156 -2.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 0.2901 2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5719 2.0319 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3528 1.3821 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1778 -0.7676 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3785 0.5976 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 -1.7317 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -0.1515 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 -2.2229 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 -0.6645 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 -3.6689 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 -3.6555 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 -3.3116 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9181 -1.3205 -2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9378 -0.9817 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 1.4117 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8061 -2.4127 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3298 1.5913 2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6616 0.1190 -3.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6577 0.2047 3.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2595 2.4842 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1730 1.4322 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 2.8485 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9681 -1.3903 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7199 3.0964 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1659 0.4613 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 42 1 0 0 0 0 2 23 1 0 0 0 0 2 43 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 13 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 18 1 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 16 22 2 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 M END > 56846689 > 0.6 > 1 94 69 58 99 100 60 54 85 83 47 98 78 75 62 82 32 96 90 72 52 80 84 55 35 59 57 48 95 89 31 73 91 12 4 61 68 97 86 77 79 102 63 50 56 87 15 45 88 81 38 67 43 64 101 44 51 49 7 76 37 34 53 36 10 33 71 27 19 41 25 66 39 74 28 21 40 42 18 65 22 20 9 92 23 8 70 3 46 17 5 93 30 16 13 26 11 6 29 2 24 14 > 32 1 -0.53 10 -0.14 11 0.37 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.16 19 -0.15 2 -0.53 20 0.14 21 0.08 22 -0.15 23 0.08 3 -0.84 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 41 0.15 42 0.45 43 0.45 5 0.37 6 0.1 7 0.14 9 0.31 > 4 > 7 1 1 donor 1 2 donor 1 3 cation 1 4 acceptor 6 10 15 16 21 22 23 rings 6 4 6 8 9 12 18 rings 6 8 9 13 14 17 19 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 0363696100000001 > 87.6401 > 35.557 > 10319926 262 16660652808232507899 10498660 4 15410899565536505810 11370993 144 17895195458883789954 11545043 162 16298379154940737560 12236239 1 17917425385317101951 12633257 1 18335129917508104190 12788726 201 17632026256023629576 13544653 18 10159696906390337098 13583140 156 16443611467936115198 13675066 3 17385441021019134230 13994607 96 17917441942663954627 14251764 38 17059198423361271160 15003188 33 15912779280012248868 15163728 17 16198486230039834969 15183329 4 16702028530803586500 15188451 53 15068627140364573387 15342168 16 18412550898695234863 15348495 7 17313391149216334336 15463212 79 17418083300449181271 15475509 35 11821860529307626421 15484559 13 16394078117045024772 15575132 122 17345480280478443809 16988056 13 14389478208191974009 17780758 139 14490464292437277188 17857418 61 7925918062888781412 17870717 6 13902189292093940741 1813 80 11026090018731824875 20511986 3 17917414416123491928 20645477 56 18113616798522706086 20871999 31 14979955852637792979 21033648 144 18340194310989186780 21033648 29 17967800653026267148 21033650 10 15482128101852774906 21315759 148 15647051556575191040 21756936 100 18060143149748403459 22122407 14 18339370639220197281 22393880 68 15195277638684914926 22849339 104 15410604922100519213 23198884 109 16271929293984430385 23366157 5 13626390067911309551 23559900 14 16372704916718362179 2838139 119 17346601828865555344 3004659 81 16127818435847773262 34797466 226 14117506671219806762 465052 167 11025808573945855720 474 4 18272934881914252342 5104073 3 18115579491745738370 5283173 99 14404907951153617058 57724786 102 18334300894336373572 5924683 9 17531536489634690915 602551 16 15357701894475992274 6034566 193 18200883988109345268 633830 44 18201727193200667447 6608658 132 17346605131917420049 7970288 3 8430301434003204313 > 451.63 13.94 2.24 1.79 12.89 0.4 0.15 -9.51 -2.67 0.77 -0.06 -2.91 -0.05 -0.42 > 982.189 > 246.6 > 2 5 10 $$$$