53043772 -OEChem-05082416203D 52 55 0 0 0 0 0 0 0999 V2000 -7.6854 1.7529 0.8051 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 0.3638 -0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0853 0.0266 1.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3672 -2.8022 -0.9776 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5718 -0.6392 1.1976 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3820 -0.6318 -0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3420 0.4339 0.5198 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 1.0622 -0.2645 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6251 0.4186 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6968 -0.7210 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7356 -0.3787 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 -0.6939 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7940 -1.8158 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0841 0.8355 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3137 -1.8090 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 0.5363 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4669 0.8866 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4565 1.3987 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 1.5605 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5178 -0.3127 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 1.7355 -1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 -0.1376 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 0.8218 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -0.1209 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7899 0.3168 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9645 -0.4210 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9515 0.8973 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0797 -1.2891 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2507 0.7472 -0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3789 -1.4392 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3533 -0.5821 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4133 -1.1347 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7836 -1.6536 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 -0.5458 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7753 -2.7006 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7096 1.6499 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2043 0.6849 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5408 2.3055 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 2.2246 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -1.1270 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1415 2.5378 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 -0.8333 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 1.8301 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 1.8636 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4048 0.7545 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4386 1.8317 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6283 -2.0853 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6991 1.5503 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9253 -2.3533 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4910 -0.0350 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5783 -1.6339 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0739 -0.2067 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 13 2 0 0 0 0 5 25 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 8 43 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 14 2 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 53043772 > 1.2 > 1 42 60 129 68 109 66 50 3 74 24 73 67 59 116 23 35 107 11 84 128 20 125 53 132 131 120 111 134 69 101 64 22 51 82 112 95 63 133 75 46 122 25 77 38 44 127 87 70 14 55 121 85 96 92 119 10 2 72 29 118 65 16 62 18 114 99 115 43 39 81 110 36 28 9 100 40 41 30 80 13 117 103 49 12 48 83 52 106 27 123 113 34 17 124 26 130 5 98 19 4 104 105 8 15 33 32 61 47 21 54 56 58 79 93 7 88 97 45 126 57 76 6 102 89 71 37 91 78 94 86 90 108 31 > 42 1 -0.24 10 0.03 11 -0.04 12 0.42 13 0.62 14 -0.04 15 -0.14 16 0.08 17 0.12 18 0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.34 24 0.08 25 0.57 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.14 32 0.15 35 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.23 7 -0.62 8 -0.55 9 0.65 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 9 11 14 rings 6 16 17 19 20 21 22 rings 6 24 26 27 28 29 30 rings 6 6 7 9 10 13 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0329623C00000001 > 94.702 > 45.771 > 10076449 9 15936407840627633205 10162869 55 12319732574753404985 10299344 5 18407758149190193946 10580692 12 18412545375884211185 10674148 151 18410289229284009186 10883706 142 10303814277037267736 11315181 36 9367352540364889079 11409948 35 17702951319131423958 11443803 9 11167940260104409852 11476731 38 16877946023514075466 12013929 2 18273215278917150416 12089408 11 18411418444462459516 12144603 126 18260830384252543323 12522641 24 18411698829720978224 12522641 33 18408604743032253746 12539745 222 17917714569575967464 12592606 108 18410009974773851754 12664476 115 8935000361096745587 13947947 74 17095238125539491400 13974486 7 16770399664977967855 14118638 360 16009017351085440312 14150023 24 15123791777555601212 14251764 46 18060420209345427764 14251920 17 10953749911089104086 14344974 52 11169923792144407204 15061470 23 18272369780984160088 15065858 18 17846492660119572106 15131766 46 17127873992921677328 15247644 1 17846500336202791486 15347591 1 17243001359988758128 15392192 29 17748831834555106403 15510794 2 17632300068435363654 15980000 95 17967533475848791724 16067689 302 18059579019898113078 16728433 110 15719397252028139373 1818759 1 18040435499153074074 18335252 98 12468633919923525145 19841028 212 18200314313082059758 20105231 36 15791730810816015161 21150785 3 12251901490796725736 21267235 1 18113335310829814044 21362267 2 13840547441096183526 21591340 7 10952047853771615308 21792934 111 15195561304511542218 21792961 116 16558753390505991248 21792965 68 17489598819187648161 22164985 6 15502373448426101234 232437 2 18408604764163393186 249057 3 14779552309381520770 335352 9 17749106716150388555 33684 2 14117799111300901072 4017518 198 18201721768673459879 44389302 135 18341886356785914018 4625314 4 18271805774077951884 4874694 18 16630527324072388135 5028188 123 18272369832428367502 5219985 9 17967527982569262468 5381727 24 10735877270581185340 54039377 194 17967253126500651367 5470011 282 15285358410593942290 5937810 71 12829752000213173167 6691757 9 17989213659816703867 67123 10 18409167719097499448 > 603.39 43.89 1.77 0.96 36.31 0.54 0.04 5.48 0.24 -3.01 0.37 0.47 -0.03 -2.08 > 1296.09 > 332.9 > 2 5 10 $$$$