57484980 -OEChem-04242422073D 71 73 0 0 0 0 0 0 0999 V2000 -4.4722 -1.3124 -1.4310 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9827 2.9020 -1.9332 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.9130 -1.1331 -1.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9541 -1.7703 -2.7157 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 1.9847 1.8854 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8988 -3.5381 0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9185 -2.3860 -0.1923 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 3.1032 -0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 1.3057 0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8502 3.9020 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7649 3.9185 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4425 2.6108 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 3.5688 2.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 5.3144 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 2.8828 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6921 0.1989 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 -2.6138 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5650 -2.2869 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 1.7007 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6979 2.3148 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 0.4947 -1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3228 1.1089 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1738 -4.0155 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7635 -3.2245 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7233 -5.1069 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4780 -3.1538 2.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 2.3590 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8472 0.8890 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1232 1.6296 -1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6321 -0.2470 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -0.3023 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0380 -1.2975 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -1.4082 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7999 -2.4035 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1558 -2.4589 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2792 -3.5297 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5444 4.6826 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2053 4.2566 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 2.5376 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 3.6754 3.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 4.2377 2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 5.6657 0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4551 5.3264 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 6.0449 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 -1.8637 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9855 -2.5137 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8904 -1.2577 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8652 -2.5072 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 1.9196 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2024 3.0160 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9258 -0.1983 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3008 0.9015 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5730 -4.1595 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 -4.1436 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4345 -4.2566 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4836 -2.9987 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 3.8833 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8140 -5.0722 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 -5.0154 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4446 -6.0922 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8017 -3.4238 3.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8582 -2.1445 2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3254 -3.8461 2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8975 1.5034 -2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 0.5046 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.2799 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 -1.3852 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 -3.2195 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7159 -4.4628 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8173 -2.7092 0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4108 -3.5253 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 27 1 0 0 0 0 2 29 1 0 0 0 0 5 15 2 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 8 57 1 0 0 0 0 9 27 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 24 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 64 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 65 1 0 0 0 0 32 34 2 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 M END > 57484980 > 1.2 > 1 100 74 61 44 83 79 42 12 96 94 86 25 31 63 82 21 84 72 69 103 87 90 104 67 102 32 46 99 97 39 59 91 40 28 80 18 54 23 75 43 101 27 66 11 93 33 81 24 55 53 49 77 50 60 10 37 29 36 35 34 26 98 19 4 92 95 16 22 85 64 45 71 51 38 65 9 8 88 48 57 70 89 6 41 52 105 15 13 56 5 20 78 3 17 30 76 2 47 58 14 7 68 73 62 > 40 1 1.45 10 0.06 11 0.14 12 -0.14 15 0.57 16 -0.01 17 0.36 18 0.36 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 27 0.44 28 0.17 29 -0.11 3 -0.65 30 0.05 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.08 36 0.28 4 -0.65 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 57 0.37 6 -0.36 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.85 8 -0.49 9 -0.57 > 13 > 11 1 25 hydrophobe 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 3 10 13 14 hydrophobe 5 2 9 27 28 29 rings 6 12 16 19 20 21 22 rings 6 30 31 32 33 34 35 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 036D26B400000001 > 82.0791 > 55.841 > 10305334 12 18198342845498077589 10622 236 18335696101445344476 10928967 22 18127695044040928421 11285246 1 17967529094944271064 117089 54 18261682561789185475 11756154 5 18411130321098083514 12633046 712 18337101393180452821 13165053 137 17833542405951875603 13347071 3 18340763724995729330 13383661 66 17172666992581717403 14480069 147 18188216497566017387 14866123 147 18341614777117979553 14904385 45 18339926034014375325 15264996 142 18118984502842152410 15297060 5 17913482446214549146 15320294 125 18194966244798957228 15728490 83 18408891710912959251 15968369 26 17832117786821776420 19319366 153 17906736161122130092 20775530 9 18270967967487182213 32027 91 18197772400816103485 42767 28 17458335347315729707 439807 62 18333735740779398807 463206 1 18411420626401155216 49967989 163 18341063934740572526 6201320 77 17532962556558593915 6691757 9 17699565840450247432 6700243 42 16879615197986660629 > 710.14 17.72 7.79 1.99 23.4 0.21 0.11 -26.17 1.73 -2.91 3.42 -2.28 0.62 -1.45 > 1457.65 > 412.3 > 2 5 10 $$$$