5281671 -OEChem-09042107463D 55 58 0 0 0 0 0 0 0999 V2000 -5.0953 0.0551 -0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3213 0.5898 0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -3.7428 0.5361 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 -3.4124 0.7654 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3143 0.7728 -1.9738 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0100 3.8858 0.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2985 1.4698 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 0.3835 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -0.2172 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8295 -0.4211 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 -1.5956 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0532 2.3203 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 1.8198 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 -1.2866 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9958 1.6251 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2407 1.9266 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 -2.2045 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 0.0243 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7263 -1.8025 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 -2.3925 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 -1.9312 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9934 1.0308 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 -2.3489 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 1.3674 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 1.6568 1.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3673 -1.9804 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 2.3262 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3695 2.6154 1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0217 2.9501 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 -2.4368 -2.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2341 -1.0473 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 3.3921 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 2.4665 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9119 1.0239 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2593 2.6676 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3546 1.2621 -2.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7773 1.7821 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5151 2.9827 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1611 1.3308 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6217 -2.4200 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0984 -1.2797 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3647 -2.8283 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -3.0422 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8578 1.4078 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 -4.0472 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1659 2.5821 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 3.0978 2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1716 -1.5807 -2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 -3.1271 -2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9260 -2.9547 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7523 -0.5432 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0946 -1.5969 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6193 -0.2535 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 0.1526 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 3.9918 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 20 1 0 0 0 0 3 45 1 0 0 0 0 4 17 2 0 0 0 0 5 24 1 0 0 0 0 5 54 1 0 0 0 0 6 29 1 0 0 0 0 6 55 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 43 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 44 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 5281671 > 0.8 > 1 7 5 4 10 9 3 8 2 6 > 39 1 -0.36 10 0.08 11 0.09 12 -0.29 13 -0.18 14 -0.12 17 0.47 18 0.05 19 -0.15 2 -0.16 20 0.08 21 0.28 22 0.03 23 -0.29 24 0.08 25 -0.15 26 -0.28 27 -0.15 28 -0.15 29 0.08 3 -0.53 30 0.14 31 0.14 32 0.15 33 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.45 46 0.15 47 0.15 5 -0.53 54 0.45 55 0.45 6 -0.53 7 0.42 8 0.03 9 0.08 > 3.4 > 12 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 3 26 30 31 hydrophobe 3 7 15 16 hydrophobe 6 1 7 8 10 12 13 rings 6 2 9 11 14 17 18 rings 6 22 24 25 27 28 29 rings 6 8 9 10 11 19 20 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 72 > 0050978700000001 > 93.6018 > 60.952 > 10050765 1 18338233868181246947 1100329 8 18337952285946132322 11513181 2 18271245048612025446 11578080 2 18338525238989129384 12107183 9 18189031180391347048 12403259 415 18187642450024160917 12422481 6 17531788212850715172 13140716 1 18334286561566250763 13383665 225 18044955694744806887 13540713 4 18337400438372596163 13583140 156 17987517189992872796 13944108 23 17686900514902291613 13965767 371 17749935730806746156 140371 6 18058179323497627746 14068700 686 17980203311596138250 14790565 3 18267871584573393025 14955137 171 17836682667422159698 15475509 8 17699020491197996742 1601671 61 18190740821587033162 17349148 13 12966834737165025206 17980427 26 18263059120419715046 20691752 17 17023175063728666058 21033648 144 18335692845754853829 21033648 29 17458899341563486853 21859007 373 17678436602755465965 22149856 69 18261690207954306409 22393880 68 18408603660552353687 23558518 356 18042686280870002522 23559900 14 18342454829074526434 3178227 256 18191881024156614539 3298306 158 18128538357065172912 335352 9 18336546010632404278 3411729 13 18337663209710744664 350125 39 18263365789795364009 44802255 64 17477503353589954956 460360 51 18337407010062553194 46194498 28 18201164333457663046 495365 180 18060131072626972746 5104073 3 18333449846550366667 53794403 172 18335703862035023604 633830 44 18411408506330435279 7808743 9 18263357169490448977 9981440 41 18115302409998520603 > 602.75 13.07 4.42 1.34 9.69 0.03 -0.45 -6.24 -3.87 -3.63 0.67 -0.99 -0.15 2.41 > 1329.236 > 325.2 > 2 5 10 $$$$