9847474 Wcorina 10100417273D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 32 32 0 0 0 0 0 0 0999 V2000 -2.5690 1.8310 1.7094 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1749 1.3004 0.0214 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5783 3.5683 1.3616 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 2.4277 3.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8264 0.2420 1.6778 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.2838 0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3981 1.5929 -0.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 2.4743 0.6076 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9063 1.7882 -1.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -1.9608 2.3549 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7879 2.1622 1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 1.6579 2.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 0.1570 2.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 -0.6466 2.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 -0.4349 3.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 -1.8190 3.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 -2.5578 2.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8314 -2.7787 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 1.9406 2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4624 2.1014 3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 3.8182 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 -0.1934 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 0.1680 3.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6532 2.0167 3.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7549 -0.0081 1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9402 1.2988 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1079 -0.8064 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 -2.3138 3.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 -3.6366 2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 -2.9705 2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -3.7254 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 -2.2488 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 2 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 3 21 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 27 1 0 0 0 0 7 26 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M CHG 1 10 1 M END > 9847474 > 1 > 367 > 7 > 5 > 4 > AAADccByOAMAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHggACCAADADBmgQ+gJMMEhCgQjBnRICCgCAxAiAI2CA4ZJgIIOLAkZGEYAhkwAHIyAewQAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > [1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphono-ethyl]phosphonic acid > [1-hydroxy-2-(1-methyl-3-pyridin-1-iumyl)-1-phosphonoethyl]phosphonic acid > [1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]phosphonic acid > [2-(1-methylpyridin-1-ium-3-yl)-1-oxidanyl-1-phosphono-ethyl]phosphonic acid > [1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphono-ethyl]phosphonic acid > InChI=1S/C8H13NO7P2/c1-9-4-2-3-7(6-9)5-8(10,17(11,12)13)18(14,15)16/h2-4,6,10H,5H2,1H3,(H3-,11,12,13,14,15,16)/p+1 > BBNRLGQPSIXFHZ-UHFFFAOYSA-O > -3 > 298.02455 > C8H14NO7P2+ > 298.146784 > C[N+]1=CC=CC(=C1)CC(O)(P(=O)(O)O)P(=O)(O)O > C[N+]1=CC=CC(=C1)CC(O)(P(=O)(O)O)P(=O)(O)O > 139 > 298.02455 > 1 > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 1 5 255 > 10 14 8 10 17 8 13 14 8 13 15 8 15 16 8 16 17 8 $$$$