10904780 -OEChem-04242418293D 51 53 0 1 0 0 0 0 0999 V2000 -0.7950 2.3029 0.5759 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8903 0.2274 0.2245 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 -1.4118 -1.9188 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5876 0.8559 1.4837 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7897 -1.3364 -1.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 -2.0983 -1.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9087 2.3995 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 1.0151 -0.8442 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2095 0.2453 -1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0617 0.4061 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1959 1.4120 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0393 3.0646 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5209 3.3409 -1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 -0.4513 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 1.5381 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3293 -0.3133 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 0.6757 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3291 -1.0143 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 -1.2083 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6640 0.0140 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6706 -0.9736 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1687 -1.9389 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3858 -1.0524 -3.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8455 0.3057 2.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8947 -2.7221 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2163 -2.0109 1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5126 -1.2716 1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1631 1.1528 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0339 0.6634 -2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 -0.8175 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7367 4.0589 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9494 3.1713 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2792 2.4900 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3534 3.4816 -2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 4.3233 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6596 2.9697 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 2.3130 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5293 -1.6160 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 -1.9714 -3.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 -0.4402 -3.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 -0.5131 -3.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1942 1.3298 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6829 -0.3713 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5720 0.2024 3.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9219 -3.4148 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 -3.3069 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 -2.0456 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1383 -2.6823 2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3379 -1.9880 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5824 -0.6062 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6596 -0.6655 2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 4 17 1 0 0 0 0 4 20 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 10904780 > 0.8 > 3 2 4 11 12 14 9 6 5 13 7 10 1 8 > 28 1 -0.36 10 -0.14 11 0.08 14 0.08 15 -0.15 16 0.09 17 0.08 18 0.71 19 0.47 2 -0.43 20 -0.06 21 -0.14 22 -0.12 23 0.28 24 0.14 25 0.14 26 -0.29 27 0.14 3 -0.36 37 0.15 38 0.15 4 -0.16 48 0.15 5 -0.57 6 -0.57 7 0.28 8 0.28 9 0.14 > 4.8 > 11 1 1 acceptor 1 25 hydrophobe 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 7 12 13 hydrophobe 6 1 7 8 9 10 11 rings 6 10 11 14 15 16 17 rings 6 4 16 17 19 20 21 rings > 27 > 1 > 0 > 1 > 0 > 0 > 1 > 3 > 00A664CC00000003 > 95.208 > 55.891 > 11370993 144 17845664637743273275 12363563 72 18261398913801271539 12553582 1 18266191689250072615 12633257 1 18270403930885767275 12788726 201 17895493499565146650 13009979 54 17313108557278997066 13140716 1 17554582352242163272 13544653 18 18411417358141630279 13583140 156 18118938374924651296 13944108 23 10298539897572853899 14081887 123 18335133189735574978 14178342 30 18114462236801096250 14790565 3 17184194383740679993 15099037 37 18410285900389247344 15219462 58 17826194533252210736 17349148 13 16443348658987409232 1813 80 17968388952082215645 200 152 14634860921404398752 20600515 1 18335431213537294261 20642791 13 18271238336258668605 20642791 268 16988288680496707865 20739085 24 17346051029875553032 20775438 99 14565643589144546571 21033648 29 17344883322841727232 21304303 282 17608057924835131773 22182313 1 17988922233126052492 23557571 272 18340500958157263716 23559900 14 18194968435907329246 2748010 2 17845360082071561620 3380486 145 18131062766985197285 392239 28 18337099185488108634 463206 1 17605560061871178843 469060 322 17843093017537658318 50009960 94 17249762617455172323 5104073 3 18271233912431246210 56638632 10 16701441515758432032 6004065 56 18269551818776662279 602551 16 18186800266787142426 633830 44 15123793989832620268 7471813 234 15213012748577735790 81228 2 18337967692611072853 9709674 26 17915453905012696628 9981440 41 17558242368262465952 > 520.43 9.95 3.15 2.22 4.53 1.63 -1.16 -5.33 6.48 -4.11 0.35 1.2 -0.69 2.05 > 1119.834 > 286.6 > 2 5 10 $$$$