9824918 -OEChem-04252411013D 60 62 0 1 0 0 0 0 0999 V2000 1.1647 -0.3336 -0.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6049 1.2683 0.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.6292 -2.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0728 -3.2289 -0.3796 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8105 -0.3773 -0.3084 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 -0.6495 -1.8051 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 0.3656 -2.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2107 -1.8523 -1.5754 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9809 -2.2530 2.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 -2.5934 -1.0661 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3346 -2.1640 -0.9809 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9800 -1.4129 -1.4625 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4919 -0.8972 -0.1399 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4945 0.1802 -0.5654 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4985 -1.7876 -1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 2.3409 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8617 2.7436 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 2.0132 2.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 3.0342 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 3.8396 0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6165 -0.8146 -1.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 4.1304 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2510 0.8729 2.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1288 4.5329 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 1.0548 1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 -0.3595 2.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4224 0.0044 1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 -1.4099 2.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 -1.2280 2.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6185 0.3602 -2.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0941 1.7356 -2.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 -3.4858 2.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 -3.0058 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7598 -2.0252 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2239 -1.0568 -2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 -1.1267 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7428 0.5294 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 -2.6038 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 -2.0983 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 -3.2690 -2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7291 -3.3650 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9337 -0.1663 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 2.7079 3.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 1.6491 2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 2.7501 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6846 4.1734 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 4.6734 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5138 5.3883 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8148 2.0010 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0595 -0.5146 3.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3991 0.1525 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5051 -2.3404 3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0379 0.1048 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9399 -0.3827 -3.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1849 1.7674 -2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6681 2.0130 -3.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7642 2.4918 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7175 -3.9209 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -3.3750 3.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4055 -4.1876 2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 40 1 0 0 0 0 4 11 1 0 0 0 0 4 41 1 0 0 0 0 5 13 1 0 0 0 0 5 42 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 21 1 0 0 0 0 7 30 1 0 0 0 0 8 21 2 0 0 0 0 9 29 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 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 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 9824918 > 1.2 > 1 34 81 13 132 57 134 84 79 108 122 25 115 43 12 82 99 123 77 28 129 116 124 11 32 112 105 53 80 103 93 60 62 78 30 117 114 131 67 104 44 47 119 107 85 113 101 130 133 19 40 128 71 42 97 109 86 88 98 72 29 91 102 66 64 118 31 68 96 74 92 56 120 111 26 22 48 73 76 125 110 20 5 87 75 45 17 121 89 38 70 46 21 23 50 94 35 2 55 9 100 69 37 36 27 33 49 51 39 106 41 16 83 58 15 8 95 63 126 59 3 10 52 54 14 4 24 7 127 65 61 90 18 6 > 42 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.08 17 -0.14 18 0.29 19 -0.15 2 -0.36 20 -0.15 21 0.87 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 0.28 32 0.28 4 -0.68 40 0.4 41 0.4 42 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 6 -0.43 7 -0.43 8 -0.57 9 -0.36 > 11.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 9 acceptor 6 1 10 11 12 13 14 rings 6 16 17 19 20 22 24 rings 6 23 25 26 27 28 29 rings > 32 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 0095EA9600000001 > 97.6145 > 60.953 > 11421498 54 17541361463731841499 11578080 2 17605300516780488397 12156800 1 17116027467267785778 12293681 4 18114175307268803700 13642711 20 17971764264043695737 14856354 85 17401544360940838694 229495 10 17830745609273951882 23419403 2 17971199371999912203 238 59 18051692436457973393 2803657 2 17273986919892280032 3380486 77 18201996599725387422 35225 105 17030538269339284068 469060 322 18130213879599654522 484985 159 17462867375780610410 550186 7 17029077417797602437 > 605.72 6.57 5.41 3.66 3.09 3.12 -1.45 -2.37 4.79 -2.54 0.54 4.18 -1.38 3.34 > 1276.022 > 338 > 2 5 10 $$$$