6442368 -OEChem-12061804013D 89 96 0 1 0 0 0 0 0999 V2000 3.2993 1.2026 1.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 -1.4122 0.4609 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4973 2.4360 2.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 1.4200 -3.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.6919 2.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8091 -0.7384 -0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6829 -1.7741 -0.5604 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0803 -1.6426 2.0977 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7548 0.5075 -2.9832 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9233 -0.7056 1.5445 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7774 2.3648 -0.5466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9474 3.7114 -0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 -3.0684 -2.2838 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1206 -1.2853 1.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 0.7948 -0.0060 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2165 1.4387 -0.2087 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8666 1.5900 -0.0899 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2727 0.4003 -1.0052 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2602 0.6555 -0.9054 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8892 0.6872 -0.7525 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9193 -0.5591 -0.5821 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6285 1.0946 0.4950 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6329 1.7954 1.2154 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9993 -0.2286 -1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 2.2107 1.1037 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0591 1.4734 0.7897 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6513 -0.2410 0.2043 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1625 -0.5976 -1.2117 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4613 2.7821 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 0.3783 -2.5342 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8598 3.0428 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4602 1.6740 -2.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8163 -1.4662 0.6789 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9783 0.2729 0.5097 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6637 -0.3924 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 1.9445 2.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1157 0.3255 1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5608 2.6599 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7650 -0.5070 2.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 -2.9466 -1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0718 -1.4144 1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3715 3.4055 -1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 -4.0807 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8673 -2.4001 2.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2877 -3.9257 1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9538 -5.1513 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 -6.4230 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4316 -0.5889 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5769 1.2552 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.1270 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 0.2068 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 2.6108 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 -1.1181 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7228 0.3534 -2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 3.1459 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1206 -0.7681 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6738 3.6381 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 2.6847 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 3.1363 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 -0.5725 -2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3597 3.6503 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7369 3.3572 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9031 3.3545 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3696 2.7138 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 1.5855 -2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1674 -2.3827 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0223 0.5991 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1778 -1.3594 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1006 0.2280 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9743 1.1326 2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5483 2.7547 2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 -0.1309 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6793 1.2369 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3608 0.0227 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 0.1239 -3.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9722 -0.4255 3.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3339 3.0438 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7328 3.6466 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5433 4.2922 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -1.9471 3.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8398 -2.6851 3.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3618 -3.2883 2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -3.3239 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 -3.4239 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 -4.8826 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0448 -5.1424 -2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 -6.3963 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 -7.2541 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 -6.6324 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 21 1 0 0 0 0 2 33 1 0 0 0 0 3 25 1 0 0 0 0 3 36 1 0 0 0 0 4 30 1 0 0 0 0 4 32 1 0 0 0 0 5 23 1 0 0 0 0 5 72 1 0 0 0 0 6 27 1 0 0 0 0 6 74 1 0 0 0 0 7 28 1 0 0 0 0 7 40 1 0 0 0 0 8 33 1 0 0 0 0 8 39 1 0 0 0 0 9 30 1 0 0 0 0 9 75 1 0 0 0 0 10 34 1 0 0 0 0 10 41 1 0 0 0 0 11 38 1 0 0 0 0 11 42 1 0 0 0 0 12 38 2 0 0 0 0 13 40 2 0 0 0 0 14 41 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 28 1 0 0 0 0 19 32 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 34 1 0 0 0 0 26 36 1 0 0 0 0 26 38 1 0 0 0 0 27 33 1 0 0 0 0 27 37 1 0 0 0 0 28 35 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 39 2 0 0 0 0 37 73 1 0 0 0 0 39 76 1 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 43 45 1 0 0 0 0 43 46 2 0 0 0 0 44 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 46 47 1 0 0 0 0 46 86 1 0 0 0 0 47 87 1 0 0 0 0 47 88 1 0 0 0 0 47 89 1 0 0 0 0 M END > 6442368 > 1.2 > 2 1 4 5 3 > 47 1 -0.3 10 -0.43 11 -0.43 12 -0.57 13 -0.57 14 -0.57 15 -0.04 16 0.09 17 -0.04 2 -0.56 20 0.09 21 0.38 23 0.28 25 0.28 26 0.06 27 0.42 28 0.28 3 -0.56 30 0.56 31 0.09 32 0.28 33 0.56 34 0.28 36 0.28 37 -0.29 38 0.66 39 -0.07 4 -0.56 40 0.71 41 0.66 42 0.28 43 -0.12 44 0.06 45 0.14 46 -0.29 47 0.14 5 -0.68 6 -0.68 7 -0.43 72 0.4 73 0.15 74 0.4 75 0.4 76 0.15 8 -0.36 86 0.15 9 -0.68 > 10.8 > 22 1 1 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 45 hydrophobe 1 47 hydrophobe 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 acceptor 1 9 acceptor 1 9 donor 5 3 22 25 26 36 rings 5 4 18 19 30 32 rings 5 8 27 33 37 39 rings 6 16 18 19 22 23 25 rings 6 19 22 26 28 34 35 rings 9 1 2 15 17 20 21 24 27 33 rings > 47 > 14 > 2 > 1 > 0 > 0 > 1 > 1 > 00624D8000000002 > 246.9747 > 112.131 > 10928967 22 18187355541971888370 11421498 54 17185042107215218844 12422481 6 17824263704886938918 12633257 1 17988085607191813559 131258 38 16597612618572088163 13782708 43 18113621196278787912 14020679 6 17846777403503001027 14705955 166 16988294079518460914 15001296 14 18194684993423984490 15439362 3 17760927343072012325 15815584 197 18128267683657009877 16067690 210 16271927082393259506 16728300 4 18260825960832504379 20764821 26 18196655326529640058 20775438 99 16013827980486438347 20775530 9 17832699445906206814 21033648 29 18272930501348479353 23559900 14 17774454767671709412 3383291 50 18343302604227784267 392239 28 18130239224033188155 4403749 210 18409158918329981328 4616759 239 18058144272870575050 469060 322 16199007595602769797 5080951 261 17896853574401390272 5085150 59 18338227185744624755 57527452 28 18334863839952492955 9896288 288 17986406493985597593 > 885.07 12.49 5.59 2.58 10.3 8.79 -0.1 -0.62 -5.79 -5.83 1.27 -0.67 0.09 0.12 > 1966.393 > 461.8 > 2 5 10 $$$$