60062486 -OEChem-04262414003D 62 64 0 1 0 0 0 0 0999 V2000 6.2952 -0.9753 0.8839 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 1.9529 1.8915 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6241 3.5424 1.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 3.7258 -1.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6698 -3.3600 -1.5245 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8607 -2.4081 1.9538 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1206 -1.9932 1.8715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 -1.5023 -0.5547 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5530 -1.5179 -1.3338 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3580 -0.8787 -2.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 0.6378 -2.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -0.9867 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0152 1.4272 -1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 1.3384 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7756 0.4653 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 2.0503 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 2.2357 -1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 -1.8920 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9082 1.1383 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 2.8526 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6785 2.9463 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 -2.4320 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 -1.6494 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2485 0.6269 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8324 -2.1682 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 -0.5718 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9752 -3.1683 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 0.9281 2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1405 -2.8871 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1302 4.8609 1.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 3.1073 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6669 -1.6641 -0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3437 -3.7811 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 -2.5802 -1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 -1.1330 -3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 -1.3519 -3.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 0.9661 -3.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6155 0.8732 -2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 -0.7747 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 2.3093 -2.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 -2.9527 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8774 2.2255 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 1.3649 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 -1.1514 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4414 -2.1939 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6133 -4.1819 0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3560 -3.1475 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 1.0563 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 -0.0618 2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 1.0010 3.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 5.2763 2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 5.5005 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0557 4.8401 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8260 3.8569 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1567 2.7368 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1837 2.2862 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7122 -1.9836 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5142 -0.9143 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 -2.5322 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0553 -4.8184 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7501 -3.6777 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1129 -3.4927 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 32 1 0 0 0 0 2 16 1 0 0 0 0 2 28 1 0 0 0 0 3 20 1 0 0 0 0 3 30 1 0 0 0 0 4 21 1 0 0 0 0 4 31 1 0 0 0 0 5 22 2 0 0 0 0 6 23 2 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 33 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 60062486 > 1 > 1 43 31 34 48 42 47 29 19 46 14 40 36 21 49 10 28 5 33 32 25 12 38 6 20 9 50 17 44 51 45 13 35 4 37 3 39 15 41 8 26 27 16 11 30 24 18 23 22 2 7 > 37 1 -0.33 11 0.14 12 -0.14 13 -0.14 14 0.03 15 -0.03 16 0.08 17 -0.15 18 -0.14 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.57 23 0.54 24 -0.15 25 0.06 26 0.12 27 0.06 28 0.28 29 0.45 3 -0.36 30 0.28 31 0.28 32 0.23 33 0.06 39 0.37 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.57 7 -0.57 8 -0.73 9 0.44 > 9.6 > 11 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 13 14 16 17 20 21 rings 7 12 15 18 19 23 24 26 rings 7 9 10 11 12 13 14 15 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 6 > 03947B1600000001 > 133.0898 > 55.85 > 10190108 129 18261690198557717818 10688039 33 18261392312367816311 10764073 3 17417824940775051674 12156800 1 18192739798076746791 12422481 6 18202010949005232019 12788726 201 18410299146484944374 14068700 675 18114465651442735810 14400156 96 17697871828681988467 14787075 74 17913463784666414125 14955137 171 18194692676868061686 15475509 84 18336542811034411591 17980427 23 17272571891767844143 17980427 26 17191496223280066404 20600515 1 17844546580505228807 20721686 124 16961803326938092221 21133410 90 17775281716939122257 22121540 332 14978304360344833672 345986 75 18261376871686659482 3552219 110 18261120720501140140 4058900 60 17691404105855298884 4340502 62 17980753849126301221 4409770 3 18339633460910652855 469060 322 16950840311266943014 58260988 114 18114736028630291650 > 642.78 10.89 5.8 2.33 4.17 3.25 -0.36 -13.57 4.54 -9.57 1.58 -0.35 0.67 1.11 > 1344.513 > 364.8 > 2 5 10 $$$$