10406952 -OEChem-05072407083D 48 50 0 0 0 0 0 0 0999 V2000 -5.4760 0.2078 -1.9698 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3175 -2.1708 -0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8407 -1.9640 0.5700 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1296 0.1717 -0.0157 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 2.9193 0.0957 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 -1.2610 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5886 -1.4971 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4712 0.5627 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 -0.2287 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 -2.4112 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -0.3467 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -2.5293 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6312 -1.1378 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2747 0.3366 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8298 1.9093 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0349 -1.6206 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7813 0.8018 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4567 -0.4182 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3720 -0.8397 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9089 -0.5898 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1747 2.2755 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5820 0.9382 1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8017 -0.0520 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6271 1.9109 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1607 1.2949 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4280 2.0472 1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9504 2.5336 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3350 -0.8426 -2.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 0.6656 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 -3.2252 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6198 0.4690 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 -3.4324 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4689 0.9301 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 -2.6344 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2839 -1.4813 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 0.4450 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1791 0.5651 2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4686 3.3213 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5709 -0.8141 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0373 2.2961 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2078 1.5797 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6798 2.5322 2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6089 3.3973 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1371 3.8882 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8624 2.7044 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3331 -0.4495 -2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4028 -1.6372 -1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9183 -1.2642 -3.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 28 1 0 0 0 0 2 13 2 0 0 0 0 3 19 2 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 33 1 0 0 0 0 5 15 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 18 2 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 22 2 0 0 0 0 15 21 2 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 24 2 0 0 0 0 18 23 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 20 36 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 27 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 10406952 > 0.8 > 1 72 141 119 105 75 78 86 111 49 67 56 127 115 37 34 51 142 28 112 85 46 118 117 33 5 12 83 121 134 25 57 42 30 17 135 60 138 129 32 23 98 110 53 122 143 54 97 116 126 27 55 65 109 68 74 133 16 3 22 128 101 90 104 106 84 76 11 45 93 6 64 2 82 89 38 70 136 61 31 100 77 39 58 120 96 19 130 113 125 144 66 140 81 95 62 99 69 21 43 36 108 44 41 91 7 9 40 137 94 29 8 139 35 92 4 131 114 20 88 73 50 15 107 71 18 87 124 10 52 80 13 123 103 47 48 59 102 63 79 132 26 14 24 > 45 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.54 14 0.09 15 0.1 16 -0.18 17 0.08 18 -0.15 19 0.47 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.9 6 0.09 7 0.03 8 0.12 9 -0.15 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 14 17 22 24 26 27 rings 6 6 7 9 10 11 12 rings 6 8 15 18 21 23 25 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 009ECC2800000001 > 119.4702 > 45.674 > 10 15 17676207957331349801 10066227 112 18410575071783458272 10554248 39 18272368625337322886 10835480 77 18409166601852315931 10930396 42 16298391250254958517 11297750 10 17317882452706491742 11315181 36 18411698790923198039 11456790 92 18334293180912551656 11621639 208 17767134107801825684 12082328 90 18059856173409164695 125118 31 18335425686257587500 12539765 74 18343030973758929502 12895837 130 18059295362840177329 13248334 5 18194122906976436602 13690498 29 17487890323503959015 13782708 43 10015586082101331322 14394314 77 18340212882544709225 15183329 4 18411415116005529032 15276724 80 18337104553806806004 15320294 125 12540704725823999841 15461852 350 17846495955061004431 1577012 14 18343018865639200131 16989713 51 17345184705103267991 17093844 174 15502371228117906471 1754908 1 12324239503750803924 17780758 139 12685089277258616999 18335252 114 18342172272546811508 2026 5 10303819773731107564 20567600 247 8935003650661704396 21033648 144 18261386729379986255 21033648 29 17096083577230239423 21130935 74 18040716965751587986 21150785 3 17917706933334832151 21298829 104 18410014338271058348 21585481 151 12252175239391483320 21585482 111 18262520273685764877 21774942 28 17917440770011717448 22288116 15 17417806284033385991 23081809 10 18130500855981598003 23576562 1 17130974516098977617 24771293 8 18260832639685510532 25269216 80 17417801873660966999 255183 451 17771636646930970598 2748736 6 18410004455313654193 2838139 119 18201440310923142089 328310 630 18412550911859854241 3383291 50 11095877168313164525 393628 194 18336270119303446517 4073 2 18187372051103826130 4169191 19 18407476661049097533 44555599 121 18343023246479345144 465052 167 7997974570584840042 504579 68 15913329074338436963 504843 32 18130507517708555191 5080951 261 16660931080229571139 543368 44 18411700964092065289 5718773 13 9583519802432782896 6328613 192 18342177756402410033 6691757 9 15502377880241754507 999808 66 11240000079119460893 > 548.66 26.39 2.9 1.25 12.49 0.59 -0.46 19.48 -2.86 0.46 0.6 -3.52 0.05 -1.2 > 1192.336 > 297.8 > 2 5 10 $$$$