14018337 -OEChem-09042102543D 49 52 0 1 0 0 0 0 0999 V2000 -0.0089 -0.9478 -0.9468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 -3.0297 -1.3095 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1450 2.1724 -0.9016 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9041 0.5180 0.6777 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 -1.5005 1.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9195 2.1519 0.2036 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 1.2334 0.0506 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5109 0.4173 -0.8888 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6418 0.4087 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 -0.8252 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 0.4144 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5564 2.6848 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9388 0.6806 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 -1.8257 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8402 1.3697 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 -0.5508 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9082 -0.3116 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -1.5572 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1491 1.3273 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7309 -0.5716 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5826 0.3827 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2818 -0.0554 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2542 1.6533 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 -4.0487 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8373 1.1630 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6636 -2.7296 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2521 1.3763 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0593 1.1878 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4558 0.7937 -1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2541 3.2186 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 2.7648 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4052 3.2057 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 1.6393 0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5148 2.1213 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 -1.2874 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3266 -2.3274 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9018 -0.9356 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0476 1.3543 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6366 2.4490 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5995 -3.7344 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -4.2822 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 -4.9479 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 2.0709 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -3.2476 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5337 -2.5454 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9694 -3.3633 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2853 1.9130 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7959 0.4341 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4843 3.0209 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 22 25 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 14018337 > 0.8 > 3 17 42 47 31 11 37 46 27 40 22 45 49 21 32 38 43 25 35 30 26 50 29 12 28 19 33 34 18 15 36 39 5 7 23 14 16 24 20 8 48 6 4 41 13 9 1 10 2 44 > 33 1 -0.36 10 0.08 11 -0.14 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 0.03 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.08 22 -0.18 23 0.56 24 0.28 25 -0.29 26 0.28 27 0.42 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 43 0.15 49 0.4 5 -0.36 6 -0.68 7 0.14 8 0.42 9 -0.14 > 6.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 5 1 7 8 9 10 rings 5 3 4 19 21 23 rings 6 11 15 16 19 20 21 rings 6 9 10 13 14 17 18 rings > 27 > 0 > 2 > 1 > 0 > 0 > 1 > 1 > 00D5E72100000003 > 97.7863 > 56.086 > 10 15 18408318908932035464 10835480 77 18338511946218738437 10906281 52 18334873696586094764 11007060 377 17843950666925256346 12166972 35 10735872902704823554 12236239 1 16630239221755547053 12596602 18 17060616698708186391 13402501 40 18335422326970455427 13583140 156 18131631210201582043 140371 6 18336557010080871413 14386348 63 18335990761797593407 14790565 3 18196369436990940716 14955137 171 18411706504225883044 15475509 35 16951678083799396170 17980427 23 17749390416436955022 19784866 170 18412259524072068852 20645477 70 17987797376384742127 21033648 29 17897162425916689261 21033650 10 16301217947254506668 21133410 32 16598505052520527626 21279426 13 17903075535036616229 21703447 108 18048029667173950954 22122407 14 17346886645912645121 22224240 67 18343576369821639618 23198884 109 14189575260516729088 23559900 14 18116446833704054974 2838139 119 15338845308724922120 3411729 13 18410570648684964490 34934 24 18271236149344588702 4073 2 18410295787809975779 4340502 62 17458338625129683274 4403749 210 18339071717706014922 5104073 3 18336549309224966050 5364581 5 18116433828559166297 5758199 1 18131347523090075120 9709674 26 18335709321644961711 > 520.43 16.33 3.21 1.15 10.43 2.82 -0.16 -9.24 -5.91 0.52 0.48 -0.43 0.37 2.87 > 1139.163 > 285.3 > 2 5 10 $$$$