5311172 -OEChem-03292407173D 72 74 0 1 0 0 0 0 0999 V2000 5.0489 0.1444 -2.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 1.1729 -1.6398 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 0.3248 2.9475 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7607 -1.9444 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 -1.3432 0.6911 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9509 -1.4559 -0.6421 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4358 -1.8128 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 0.1916 0.8955 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2062 0.0217 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 -1.3478 1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7925 -3.4575 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 0.8015 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 0.7365 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2995 0.5197 -1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5627 1.2008 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 0.7734 1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 1.7022 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 1.2747 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6416 1.7391 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0588 2.2910 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1494 1.2388 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3076 2.7668 -1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 3.5348 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 1.6675 -2.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6628 0.4001 3.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1337 -0.0490 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2729 -1.0128 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2485 -2.3086 -0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3996 -3.2335 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3629 -4.5366 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5537 -1.8594 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6334 -2.0523 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 -2.8621 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -1.2460 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 0.4234 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3116 -1.5916 2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6857 -1.7620 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7943 -0.2638 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4666 -3.7413 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1615 -4.0168 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 -3.8389 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5422 1.8793 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2572 0.0896 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3841 1.6107 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7913 0.4761 -3.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0187 2.0698 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 1.3254 2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1389 1.7041 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0724 0.9669 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 3.6091 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1528 1.9767 -2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3398 3.1178 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4883 4.2930 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2072 3.2870 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2338 3.9988 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 -0.5670 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2170 0.1915 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8275 1.5670 -3.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.7343 -2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 1.0635 -3.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 0.0005 4.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 -0.2327 3.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 1.4364 4.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2138 -1.2567 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2327 -0.5049 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3164 -2.0723 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2916 -2.8206 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3583 -2.7326 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3444 -3.4577 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4468 -4.3506 -2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4295 -5.0783 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1947 -5.1820 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 45 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 3 16 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 M END > 5311172 > 1 > 1 16 29 24 7 12 19 30 27 9 10 22 6 15 28 11 25 20 8 26 5 23 14 4 21 18 17 13 2 3 > 21 1 -0.68 12 -0.29 13 -0.14 14 0.42 15 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.14 2 -0.36 20 0.14 24 0.28 25 0.28 3 -0.36 42 0.15 45 0.4 46 0.15 47 0.15 6 0.12 8 0.28 9 -0.25 > 10.6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 3 20 21 26 hydrophobe 3 20 22 23 hydrophobe 3 27 28 29 hydrophobe 3 4 10 11 hydrophobe 6 13 15 16 17 18 19 rings 7 4 5 6 7 8 9 12 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 00510AC400000001 > 110.4646 > 56.226 > 10622 236 18188194430362453195 11607047 403 17977083984149825352 11796584 16 18272934873793328989 12969540 114 15647345099581951777 13583140 156 17630302191299185248 13631057 29 18340771532443413533 14251751 18 18270668797244965355 14790565 3 16373276653811089148 15250474 111 18336260129161601139 17909252 39 18190747616562347355 20775438 99 17605831636689483939 20775530 9 18129372869279806023 21049683 118 14829370876340912579 21796203 349 15841264952040280354 21859007 373 13045933608610895126 23559900 14 17769942268661124134 2838139 119 11530478969704037951 4015057 19 17386301925670449548 437795 51 17202476887430770864 439807 62 18334289908105786399 463206 1 18194680591499828163 633830 44 16879077329898962089 66674814 147 17968087612523754011 7970288 3 18195520622857790591 > 599.78 13.28 4.18 2.73 11.03 3.45 1.19 13.86 -5.42 7.86 -0.92 -2.02 -0.86 -3.15 > 1248.767 > 345.1 > 2 5 10 $$$$