50904126 -OEChem-04162416453D 57 61 0 0 0 0 0 0 0999 V2000 -2.5989 3.2994 0.4047 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 2.8349 0.6840 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 0.1733 1.9717 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 3.7548 1.7439 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 4.1534 -0.5358 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 -1.6099 -1.5823 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 -2.9119 -1.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 -2.5566 0.4862 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 1.7974 0.4987 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 -2.9037 0.3458 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3855 -0.9530 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7113 -0.3864 1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9354 0.1541 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7354 0.7478 1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9184 1.2622 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4486 -1.8364 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 2.7773 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 -3.9131 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 2.3246 -1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 -3.5476 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 2.2530 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6182 2.0209 -1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 -3.4171 -1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 2.0701 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 -3.3405 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 -3.0807 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9791 -2.8780 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1585 -3.0004 1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 1.1924 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 2.7714 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 -2.5795 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 1.0158 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0214 2.5950 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4225 1.7170 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2257 -1.5888 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1940 -1.1508 2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.0124 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8089 0.5970 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2965 -0.2496 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8701 0.3495 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3879 1.1701 2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4196 2.0531 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0916 0.8825 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 -3.0303 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3155 -4.0650 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3187 -4.8530 0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4847 2.2276 -2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 1.6518 -2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1571 -3.5723 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8434 -3.4466 2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 -2.8400 2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 0.6262 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 3.4618 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9840 -1.5912 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.3184 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7656 3.1413 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4787 1.5793 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 32 1 0 0 0 0 6 16 2 0 0 0 0 7 26 1 0 0 0 0 7 31 1 0 0 0 0 8 27 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 28 2 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 51 1 0 0 0 0 29 32 1 0 0 0 0 29 52 1 0 0 0 0 30 33 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 50904126 > 1.4 > 1 141 128 68 7 121 115 88 81 123 83 82 5 138 73 122 109 37 17 89 130 113 9 70 41 78 71 144 57 104 20 54 61 45 139 63 126 118 24 137 100 6 112 119 27 3 40 117 93 2 66 143 92 32 72 84 58 140 136 10 42 124 21 85 98 15 99 101 79 145 134 59 16 125 34 91 120 75 52 48 131 44 103 62 65 30 22 14 110 18 74 38 95 135 49 69 80 33 67 114 43 51 86 127 23 116 133 129 47 87 60 102 4 94 105 19 111 76 46 12 90 28 50 96 55 108 31 132 106 39 53 142 77 97 8 35 25 56 29 13 107 64 11 36 26 > 42 1 1.5 10 -0.73 11 0.06 14 0.36 15 0.36 16 0.57 17 -0.02 18 0.44 19 -0.15 2 -0.08 20 -0.14 21 -0.01 22 -0.15 23 -0.15 24 0.05 25 -0.15 26 0.08 27 0.08 28 -0.15 29 -0.15 3 -0.19 30 -0.15 31 0.56 32 0.19 33 -0.15 34 -0.15 4 -0.65 44 0.37 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 56 0.15 57 0.15 6 -0.57 7 -0.36 8 -0.36 9 -0.85 > 8.8 > 11 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 2 17 19 21 22 rings 5 7 8 26 27 31 rings 6 20 23 25 26 27 28 rings 6 24 29 30 32 33 34 rings 6 9 11 12 13 14 15 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0308BC3E00000001 > 68.8279 > 55.998 > 10864689 126 17690284811940083790 11513181 2 18202282489722951430 12156800 1 17973475327390120390 12422481 6 18339903979948395034 12788726 201 18122065562061461548 12978246 48 18337389451845778691 13122387 1 16679785135215982503 1361 2 17474104298669200785 14251757 5 18048605008049959980 144659 178 18192160506063330148 14647877 51 18341055116866693262 14725015 67 17617377724552444163 15001296 14 18336829697828092921 15297060 5 18129390456648260890 17627616 140 18334575754630866386 19930381 70 16752967534118237489 20764821 26 18264202509242722726 21133410 38 18201446835764143227 21796203 349 17329467971866618754 22113638 7 17835800076985185079 238918 7 18271805770031060438 25265897 201 17341554950773095055 3027735 51 18411414029737615865 338550 245 18408042910054418988 354706 109 18049972577081506640 373842 8 18336262452470103906 4112364 45 17554083986229568265 463206 1 18193838378234487819 6287921 2 18270123400738369538 9543594 6 18338801109165186222 > 660.82 9.84 6.92 1.6 4.73 2.43 -0.11 -3.82 -0.83 -0.88 0.37 0.21 0.06 -0.41 > 1419.018 > 368.4 > 2 5 10 $$$$