31899715 -OEChem-05052416353D 53 54 0 1 0 0 0 0 0999 V2000 1.6286 -1.5432 -0.0415 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5842 1.3191 0.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9048 -2.6228 0.7897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 2.3067 -0.4611 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3416 -0.5045 0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2973 3.3409 0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4806 -2.3661 -0.8728 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 -1.6023 -0.1964 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 -0.3789 0.2202 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6941 -0.1317 0.0014 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5887 -1.3788 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4298 -0.4600 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 -2.5777 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5314 -2.8260 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4572 1.0272 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4092 -1.6084 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 -0.1534 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3626 1.0121 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7563 0.7608 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0395 -0.5872 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 2.3157 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7827 1.8268 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3002 -1.2437 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2475 3.5462 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6596 -1.0579 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9979 3.6746 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6404 -0.0875 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4041 0.1567 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9944 -1.6357 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4449 -1.1833 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 -0.7541 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 0.4225 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5527 -2.3867 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4423 -3.4724 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9688 -3.6482 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7686 -3.1176 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8001 0.7748 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8278 1.9215 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 0.4705 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0528 2.0602 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2205 2.0530 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 1.5404 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 2.7520 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 4.3993 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 3.5152 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6853 -2.0113 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9186 -1.2266 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6582 2.8141 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 3.6979 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 4.5873 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6084 0.8772 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3803 0.1045 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.4792 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 40 1 0 0 0 0 3 16 2 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 23 1 0 0 0 0 5 25 1 0 0 0 0 6 21 2 0 0 0 0 7 23 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 31899715 > 1 > 1 24 17 15 33 16 31 9 10 7 34 29 22 20 35 32 40 8 6 14 25 12 28 18 5 23 36 39 3 11 30 26 37 4 38 21 19 13 2 27 > 24 1 -0.08 12 0.3 14 0.3 15 0.28 16 0.69 17 0.1 18 -0.09 19 -0.18 2 -0.68 20 -0.05 21 0.81 22 0.18 23 0.81 24 0.28 25 0.28 3 -0.57 39 0.37 4 -0.43 40 0.4 5 -0.43 6 -0.57 7 -0.57 8 -0.66 9 -0.49 > 11.2 > 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 1 17 18 19 20 rings 6 8 10 11 12 13 14 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 14 > 01E6C04300000001 > 56.5392 > 40.598 > 10906281 52 18339380612086239606 11578080 2 16987130907510850808 116883 192 18412550881573303452 12166972 35 17749392615212251508 12403259 226 18119247513885974703 12516196 113 18413108381551212754 12645989 146 18268991054792913487 12788726 201 18335697187818928082 12838862 33 18264753399413780349 13402501 40 18409446981854784103 138480 1 15312100332445613893 14028597 1 17677038058809333522 14866123 147 18123475973143871963 15183329 4 18187357731729982595 15196674 1 18337110163397727207 16087824 20 18265895757899506621 17492 89 17978227493755169479 17844677 252 18338243777203425139 17980427 23 17274556376731711377 20642791 13 18339646642460546726 20775438 99 16905480208577700271 21236236 1 18269554953321865104 21267235 1 18408891758231465162 21279426 13 18408885122654212095 221357 26 18336824307908075463 23402539 116 18412541020191553551 23559900 14 18341887519613216296 25147074 1 18188505618270817468 3004659 81 18114180865441690446 335352 9 18410009936192791709 350125 39 18411698794954719828 4073 2 17968381263685042082 5104073 3 18335982072968055915 59755656 215 18337671901769873414 59755656 520 16732986427297917987 7226269 152 18334572425756658515 9709674 26 17975416025232190531 > 514.32 15.4 4.07 0.78 8.86 3.08 0.01 -6.38 0.82 -2.86 0.42 -0.05 0.02 0.52 > 1044.19 > 299.8 > 2 5 10 $$$$