70034383 -OEChem-04162415003D 79 81 0 1 0 0 0 0 0999 V2000 1.5655 1.8008 -4.6836 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0188 -0.7697 1.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6862 -3.3709 1.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9075 2.7722 -0.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0147 -3.8353 0.4276 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 5.1041 0.5934 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5301 -0.4029 2.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3181 -0.4135 1.1662 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 -1.9390 -0.0653 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8888 -1.5412 0.7782 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.5290 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7784 -2.4187 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 -2.0937 0.5312 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1593 -0.9850 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1351 0.2261 0.0241 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4257 -2.5214 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 -0.0453 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7118 -0.0864 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0762 -2.0939 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 -1.5090 2.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 -2.8924 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 1.5209 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0314 -0.9924 -2.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9387 0.7987 -2.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4024 -2.8401 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2053 -1.2018 0.2890 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1236 -0.2985 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 -0.7424 -2.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -0.1415 -3.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8009 0.7516 -3.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0803 2.7340 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3037 1.4865 1.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 3.9127 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6533 -2.1087 -2.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 0.2491 -3.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 2.6653 2.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1322 -0.6553 1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 3.8785 2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2279 3.2664 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0723 6.2609 1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 -3.4169 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2885 -2.6314 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 -2.1622 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 0.3102 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1039 -0.0537 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3880 0.5177 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 0.4183 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6949 -1.4872 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5662 -2.1143 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0664 -3.1179 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9695 -2.5166 2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 -0.8971 3.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 -1.0941 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -3.9536 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 -2.5378 2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8518 -1.6896 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0993 1.4799 -2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6896 -2.1399 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1369 -0.1451 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7905 0.6933 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 -0.8619 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5463 -0.2036 -4.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -0.7912 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 0.5599 2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5772 -2.8906 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0318 -2.4253 -3.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6918 -2.0702 -2.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4691 -0.1160 -4.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 1.2134 -2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1222 0.4157 -3.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2686 2.6372 3.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 4.7525 2.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8845 2.8205 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 4.3499 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6083 2.9984 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1557 -0.0289 3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 7.1167 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 6.4555 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2883 6.2023 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 16 2 0 0 0 0 4 31 1 0 0 0 0 4 39 1 0 0 0 0 5 25 2 0 0 0 0 6 33 1 0 0 0 0 6 40 1 0 0 0 0 7 37 1 0 0 0 0 7 76 1 0 0 0 0 8 37 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 63 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 13 43 1 0 0 0 0 14 17 2 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 15 44 1 0 0 0 0 17 24 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 25 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 31 2 0 0 0 0 22 32 1 0 0 0 0 23 29 2 0 0 0 0 23 56 1 0 0 0 0 24 30 2 0 0 0 0 24 57 1 0 0 0 0 26 27 1 0 0 0 0 26 37 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 31 33 1 0 0 0 0 32 36 2 0 0 0 0 32 64 1 0 0 0 0 33 38 2 0 0 0 0 34 65 1 0 0 0 0 34 66 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 35 70 1 0 0 0 0 36 38 1 0 0 0 0 36 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 M END > 70034383 > 1.2 > 2 56 40 17 55 53 65 59 36 50 51 6 63 34 70 21 19 69 31 32 22 54 44 62 60 29 42 66 10 49 64 7 46 41 57 38 39 14 13 61 48 47 37 23 11 68 67 35 24 27 26 20 16 28 43 12 58 33 5 18 30 52 45 8 3 9 15 25 4 1 > 40 1 -0.18 10 -0.73 12 0.3 13 0.34 14 0.12 15 0.57 16 0.57 17 -0.14 2 -0.56 21 0.06 22 -0.14 23 -0.15 24 -0.15 25 0.57 26 0.36 29 -0.15 3 -0.57 30 0.18 31 0.08 32 -0.15 33 0.08 36 -0.15 37 0.66 38 -0.15 39 0.28 4 -0.36 40 0.28 5 -0.57 56 0.15 57 0.15 6 -0.36 62 0.15 63 0.37 64 0.15 7 -0.65 71 0.15 72 0.15 76 0.5 8 -0.57 9 -0.48 > 12.8 > 14 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 28 34 35 hydrophobe 3 7 8 37 anion 4 11 18 19 20 hydrophobe 6 14 17 23 24 29 30 rings 6 22 31 32 33 36 38 rings 7 2 9 13 14 15 16 17 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 042CA3CF00000002 > 147.0479 > 71.125 > 12160290 23 17769960994454809800 12293681 160 17543401371133694580 12788726 201 18192740893303774230 133893 2 17843393240152026437 14040222 75 17839754668830352433 14068700 675 18334585624982820246 15219462 58 17981302518798552026 20600515 1 18059585701674605082 20764821 26 18190743239848396935 22223350 30 18043253650777333923 27425 322 17193468249452155968 3493558 16 18186515532152216204 3552219 110 18113902633539783130 57527293 21 17203035288903205062 > 774 9.05 6 3.86 3.59 9.63 4.88 -8.63 -2.77 0.26 -4.13 -0.92 1.14 -0.37 > 1613.42 > 440.3 > 2 5 10 $$$$