70244936 -OEChem-05082412293D 58 61 0 0 0 0 0 0 0999 V2000 -6.1818 0.3161 0.0156 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1967 2.6969 1.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8415 -4.3562 -0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2691 2.2364 -0.7417 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2304 -0.5447 0.1197 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 -2.7765 -0.0967 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 -2.4860 -0.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 3.1572 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6374 4.4874 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 2.3173 -1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 4.2706 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2072 2.1042 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8905 3.4281 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 3.4017 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0752 1.9835 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8221 0.7167 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1655 0.8018 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 -1.7283 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -0.9055 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9005 -2.2737 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9588 -0.4126 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3834 -1.6221 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 -3.1082 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 -3.1918 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9548 -2.2562 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 -1.6776 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4117 -0.8083 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6766 -1.9656 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1334 -0.5176 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7659 -1.0963 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8021 -0.1908 2.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 2.6000 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 5.0437 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6822 5.1122 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 2.8133 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 1.3402 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 5.2396 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0014 3.7730 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 1.4813 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8010 1.5569 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8737 3.2347 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0623 3.9895 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 4.2246 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4018 3.6694 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2564 1.5711 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6941 1.7438 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 -0.1719 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0385 -0.3127 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9865 -2.5200 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8206 -3.9096 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 -3.7814 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -1.4752 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7565 -1.9049 1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3999 -2.4076 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3274 -0.8689 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5215 0.8674 2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8827 -0.2749 2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3126 -0.6834 3.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 15 2 0 0 0 0 3 23 2 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 45 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 18 2 0 0 0 0 6 20 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 70244936 > 1.2 > 1 47 68 17 55 106 113 63 92 105 90 41 13 76 115 5 53 104 35 110 103 112 88 77 87 83 94 89 125 73 56 97 70 116 58 101 91 98 48 61 119 72 102 8 28 67 109 114 107 123 86 121 29 18 120 33 108 20 96 122 84 60 100 32 24 4 71 82 49 19 7 39 78 14 69 12 37 43 79 36 16 57 75 95 85 25 111 59 30 66 42 99 118 38 62 27 80 44 31 52 51 65 54 22 50 124 45 21 40 3 26 93 81 2 117 11 46 6 74 34 10 23 15 64 9 > 34 1 -0.19 14 0.3 15 0.62 16 -0.02 17 -0.15 18 0.14 19 -0.3 2 -0.57 20 0.14 21 -0.15 22 -0.11 23 0.72 24 0.44 25 -0.14 26 -0.15 27 -0.14 28 -0.15 29 0.19 3 -0.57 30 -0.15 31 0.14 4 -0.73 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 0.33 52 0.37 53 0.15 54 0.15 55 0.15 6 -0.57 7 -0.73 > 9.2 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 7 donor 3 5 6 18 cation 5 5 6 18 19 20 rings 6 25 26 27 28 29 30 rings 6 5 16 17 18 21 22 rings 6 8 9 10 11 12 13 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 042FDA4800000001 > 52.1283 > 45.786 > 10006869 2 18192137210345202479 10864689 126 17690847761202473660 12788726 201 18261664883545065419 13122387 1 17472695828236203445 13402501 40 18408038498584896679 14117953 113 18411421700321983447 14394314 77 18340772645341934489 14790565 3 17254560916405760924 150020 26 17682974541115313785 15274700 232 16611392209619987510 15320467 1 18410853231166807341 15483637 11 18121780521723798965 16993438 75 18191308160865143089 19611394 137 18043261326221976315 20567600 299 17979918533536460521 20764821 26 18409444786841880181 20775530 9 18335134280599297672 21133410 38 17985834718802959857 21796203 349 17973763360054664608 21860390 5 18200319934734847390 325973 47 18265894842279330773 338550 245 18334297582278291436 350125 39 18410574002948511844 392239 28 18411696595166138276 463206 1 18337393871609946641 550186 83 17678153066458002032 653340 110 18340760443223301944 > 599.03 12.26 6.28 1.19 0.95 3.98 0.39 -4.27 2.24 -0.9 -0.73 -1.61 0.14 0.14 > 1286.54 > 331.5 > 2 5 10 $$$$