6852392 -OEChem-04262415583D 61 61 0 1 0 0 0 0 0999 V2000 2.1159 -1.4442 1.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2414 2.5504 0.9583 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8437 -0.5342 3.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 -1.5129 -0.1606 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2052 -1.3116 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 -1.7972 0.6543 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3037 0.2118 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -1.1884 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 0.6758 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6689 -1.9153 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8692 2.1829 0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7314 3.6081 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0351 2.3918 -1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7928 3.2239 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 2.8157 -2.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 -2.9433 -1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3877 1.1738 1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0528 -0.3092 1.9032 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5839 -2.1749 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9256 2.4351 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6375 1.5218 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5051 -3.6003 -2.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 -3.2148 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 1.6128 -3.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 -0.7279 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7856 -1.7297 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7265 -1.7770 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7123 -1.6347 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 -2.8914 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 0.5323 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7777 0.7082 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5493 -1.1458 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 -0.1522 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3236 0.1733 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2439 0.3860 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1927 4.2107 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 4.2465 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4484 2.4917 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 2.7130 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5410 1.8117 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 1.7306 -1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 2.6826 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2013 4.1458 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 -1.8510 2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 3.4557 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 3.4062 -3.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 -3.2386 -2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 1.7962 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3087 1.3946 2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9137 -0.9197 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2099 2.6475 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4563 1.0157 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5298 -4.4115 -2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6031 -3.7251 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 0.9545 -3.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 1.0330 -2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 1.9395 -3.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 -0.1777 1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7041 -2.2680 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2812 3.5147 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6741 -1.4841 3.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 44 1 0 0 0 0 2 11 1 0 0 0 0 2 60 1 0 0 0 0 3 18 1 0 0 0 0 3 61 1 0 0 0 0 4 10 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 16 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 24 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 22 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 25 1 0 0 0 0 18 50 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 M END > 6852392 > 1.4 > 5 84 2 51 36 47 73 12 42 50 27 83 65 46 31 56 15 78 35 37 49 25 62 40 72 66 28 61 22 79 6 19 76 60 29 52 80 34 59 88 64 57 17 54 44 32 75 7 24 33 48 20 55 71 8 81 26 69 90 11 68 77 53 70 45 43 18 10 87 41 63 91 58 1 39 16 89 74 85 21 38 67 14 9 86 13 82 30 23 92 3 4 > 29 1 -0.68 10 0.17 11 0.28 14 0.14 16 -0.15 17 0.14 18 0.42 19 0.34 2 -0.68 20 -0.29 21 -0.29 22 -0.15 23 -0.15 25 -0.29 26 -0.18 3 -0.68 4 -0.62 44 0.4 47 0.15 51 0.15 52 0.15 53 0.15 54 0.15 58 0.15 59 0.15 6 0.28 60 0.4 61 0.4 8 0.14 > 14 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 5 12 13 14 15 20 hydrophobe 6 4 10 16 19 22 23 rings > 26 > 2 > 0 > 2 > 0 > 0 > 1 > 2 > 00688F2800000005 > 31.4108 > 50.747 > 10256941 240 16303715981875682340 11112241 14 18196932163675043669 11285246 1 10519983781568940726 12422481 6 18333171657039332204 13965767 371 18339933631780074790 14251764 38 17836926702989317049 14784336 7 16826148352472157628 14950920 106 17458336421421395482 15324884 4 17977412459660478831 16992828 155 18340759438159127020 18393751 57 18410857625514905083 20621476 82 18044383721181277133 21302155 148 18409733971686099252 21388113 180 18271243803171423840 23536364 44 9943808884813444701 469060 322 17168130253071326660 > 512.48 11.59 5.13 2.68 17.94 0.49 -0.52 10.11 9.82 -0.9 -3.24 -1.4 0.3 1.19 > 1003.881 > 306.2 > 2 5 10 $$$$