60219816 -OEChem-03192402543D 42 45 0 0 0 0 0 0 0999 V2000 -1.2214 1.8215 2.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 0.7019 -0.7844 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 2.2485 -0.0731 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4280 0.2438 1.2543 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 0.1918 -1.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1869 1.4850 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8351 2.2268 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5627 3.0576 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6255 -0.5023 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9772 -0.7994 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6865 1.0750 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 0.8672 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3628 -0.4436 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0466 -0.2461 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4415 1.6615 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 -1.3317 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8906 0.5828 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4819 -1.9906 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -2.5133 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4530 -1.2172 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8568 -0.8489 -1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6001 -2.8388 0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2422 -1.8058 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9505 -1.6258 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4259 0.7518 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 2.1778 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 2.8872 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 1.5078 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3765 3.5973 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 3.7964 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 2.0988 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8336 1.9955 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6793 -1.0820 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 0.2806 2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 0.9204 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5304 -2.2526 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 -3.1907 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6808 -1.3578 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6410 -0.7169 -2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9743 -3.7643 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0965 -2.4131 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5788 -2.0934 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 31 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 18 2 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 14 21 2 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 19 22 2 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 60219816 > 0.8 > 1 147 109 116 62 46 77 159 24 36 145 128 66 155 18 71 64 53 74 13 114 21 35 146 89 123 111 106 75 98 104 48 121 22 59 54 81 19 115 110 136 93 158 83 126 105 27 150 85 11 124 55 152 67 80 72 76 38 90 58 112 42 49 82 127 113 39 91 34 51 4 25 63 8 94 31 65 101 10 86 28 12 37 92 118 122 50 99 120 9 142 47 32 68 88 139 84 44 7 14 73 43 56 41 107 30 103 20 40 138 23 87 119 157 144 79 131 102 95 125 140 45 108 16 33 130 135 70 149 154 60 17 61 133 57 52 5 132 100 134 29 151 153 117 3 141 143 78 15 69 97 148 156 137 6 26 129 2 96 > 34 1 -0.57 10 0.23 11 0.04 12 -0.24 13 -0.15 15 0.71 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.05 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.73 31 0.37 32 0.15 33 0.15 34 0.27 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 5 -0.57 6 0.26 8 0.3 9 -0.15 > 6 > 9 1 1 acceptor 1 3 donor 1 4 cation 1 4 donor 3 2 5 11 cation 5 2 5 9 10 11 rings 5 4 12 13 14 17 rings 6 13 14 20 21 23 24 rings 6 9 10 16 18 19 22 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 0396E1A800000001 > 37.4319 > 45.87 > 10074138 170 16915395294745560921 10319926 262 15123519133506007571 10447042 23 18334013887314782124 10622 236 18044646500007612970 10928967 22 18059844056715877751 11069576 57 18260832553791776822 12166972 35 18186523202362023814 12596602 18 17775006799543931328 12633257 1 15338539618195068601 13955234 65 18054788656965482617 14480069 147 18260834782663421787 14705955 166 14620532081392210675 14767858 380 18263379100289554572 14931854 50 18187372012860141486 15019793 15 17763463220512836843 15163728 17 12757427211874687297 15183329 4 16370716020067772525 15348495 7 12823296822942743613 15537594 2 18341615957379034814 16992828 155 12408213711832024926 17134984 74 18188207727232632634 17492 89 18194121807564275374 17857418 61 18342176678608192173 19315092 285 18272928302826092024 19319366 153 18265052625532270724 20028762 73 17775005716885476454 20567600 247 18337951307136622071 21315764 119 17675918799185680799 21585483 132 17914035758958665127 21703447 108 18200304536871448336 235170 7 16950562181568290692 23559900 14 17822572828160801101 2838139 119 12685087116061840021 314194 84 18410298016380953402 329604 57 18335139774009830962 345986 75 17989489628101697569 34797466 226 16371010766999589957 351380 3 18202286922154852925 3729539 64 18259699000242669707 397830 11 10879713252024248653 4098825 35 17967531247324363837 439807 62 18333731321501014455 44062 13 18336823070699304309 46194498 28 16950853633780702805 463206 1 18336831982355250459 5104073 3 16628848494655804747 5283384 97 18407758140289341254 6058803 2 18047206159357256964 6431902 208 18334859389764961490 6669772 16 18122619720011177760 6697151 62 17845636158707306777 7970288 3 18342173353903332175 > 468.12 16.46 3.13 1.46 6.35 0.33 0.01 -12.68 3.93 -2.58 -0.88 1.04 0.07 -2.18 > 1030.843 > 255.1 > 2 5 10 $$$$