72859093 -OEChem-05092401043D 50 53 0 0 0 0 0 0 0999 V2000 0.2937 -2.2551 -1.2286 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7401 -2.5862 2.2602 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0119 -0.7523 0.3988 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6485 2.1432 0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0402 -0.8608 0.7697 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 -0.9230 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8493 -2.3688 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7775 -0.4946 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3296 -2.5848 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2574 -0.7144 -1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 -2.1552 -1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 0.1918 1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 -1.4470 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 -1.1838 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1319 1.5832 1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 -0.1455 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 -1.9783 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 2.2140 1.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5285 -0.0124 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7194 0.7186 -1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 -1.8429 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3688 0.9539 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 3.5026 1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 3.3966 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5575 1.6857 -2.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8794 1.8032 -1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 4.1123 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9946 -0.2926 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 -3.0826 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 -2.6241 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 0.5641 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 -1.0448 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 -2.0131 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5851 -3.6412 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -0.4614 -2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8597 -0.0348 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 -2.2598 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 -2.8222 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1282 -0.1811 2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 0.2442 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 -2.7528 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 1.7325 2.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6963 0.6459 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0100 -0.7396 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4014 1.0518 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 4.0308 2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 2.3467 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6721 3.8265 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5266 2.5555 -2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 5.1159 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 21 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 15 1 0 0 0 0 4 24 2 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 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 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 27 2 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 72859093 > 0.8 > 3 37 133 45 112 97 61 23 67 84 105 137 55 42 124 141 132 73 100 150 140 78 98 106 10 83 32 146 128 149 54 148 80 142 47 96 86 64 129 38 18 17 82 35 135 69 85 143 43 99 11 120 34 50 41 90 39 109 29 25 93 145 131 51 113 134 130 19 102 71 33 48 44 125 151 74 94 77 56 52 31 30 40 110 108 117 72 101 139 49 114 63 122 89 104 57 68 115 91 28 136 88 138 58 147 22 62 12 60 116 103 20 127 126 46 119 9 53 59 75 2 15 21 92 111 27 118 8 14 95 65 81 70 4 13 5 87 6 76 26 144 7 16 1 107 66 24 123 121 79 36 > 32 1 -0.57 12 0.44 13 0.62 14 -0.01 15 0.17 16 0.03 17 -0.14 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 0.62 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 -0.15 3 -0.66 4 -0.62 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 6 0.3 > 6.2 > 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 6 16 19 20 22 25 26 rings 6 4 15 18 23 24 27 rings 6 5 14 16 17 19 21 rings 6 6 7 8 9 10 11 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0457BDD500000003 > 72.648 > 40.623 > 10165383 225 17623024794602368545 10366900 7 18261669290698715951 10369192 42 17835243720134390256 11578080 2 18335991959687670260 12156800 1 11678843958778309829 12160290 23 17267518184265322072 12422481 6 17981571001636362680 12623949 98 17909858718184039095 12788726 201 17834385727496950858 13134695 92 17775279461174007776 13149001 5 18410564068093141845 133893 2 17915723461507596484 13583140 156 18409443708721173330 13911987 19 18272380732881707710 14251757 17 18409445895101821456 14347329 18 16953082125239695013 15775530 1 18262793102950564323 15806764 133 18410299124630117803 17357779 13 17916578718398067654 1813 80 17489315135658399086 18785283 64 18122914393490616608 18981168 100 18266165317887059445 19319366 153 17182774373474486981 20600515 1 18120955926710134996 20775438 99 17835760392025974103 21304303 282 17400633832252585252 22182313 1 18337946899956864032 22907989 373 17980785756917715710 23175994 123 18271529688900238399 23419403 2 18340212976210056129 23559900 14 17968098668180354759 25019877 29 16329934356715444158 3493558 16 17823152146044619372 5081480 168 18272378567811929916 6049 1 18335139838492200443 6287921 2 17902804289964992613 6823239 73 18187081793066265425 70251023 43 18339633559917239135 7226269 152 17975114462766919442 7399639 24 17905605858408818275 81228 2 17769378223475049120 9862522 239 17763718272412184888 > 528.97 8.3 4.4 2.02 0.91 4.01 -0.04 -4.17 2.18 -3.37 -1.63 0.7 0.27 3.78 > 1149.05 > 284.3 > 2 5 10 $$$$