40920453 -OEChem-05102407113D 52 54 0 1 0 0 0 0 0999 V2000 -1.6759 1.1080 2.8256 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 -1.9248 2.2993 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7569 -2.3736 -0.9559 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3200 -1.5015 -0.3267 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0774 0.3696 -0.7687 N 0 3 2 0 0 0 0 0 0 0 0 0 1.9825 1.5527 -0.8930 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2559 1.3603 0.8499 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 -0.4124 2.4106 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3855 -0.6651 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 1.0558 -1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 -0.1714 0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 0.9132 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2549 -0.1902 -1.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3904 2.5532 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5784 -0.9256 1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 0.6995 1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 2.2457 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4582 -0.3611 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2486 1.2444 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0591 -1.5358 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9916 -0.1188 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 1.6820 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0206 -1.0446 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5640 0.7562 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3068 -0.6072 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 -2.7370 -1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6046 -0.9716 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4267 1.1043 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1037 -0.9280 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1902 -1.5441 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 0.3272 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 1.8824 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 -1.1206 -1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5084 0.5281 -2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5284 2.3922 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 3.3320 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 2.9979 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5558 3.1796 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4651 1.8830 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 -0.9021 3.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8683 0.5288 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 -1.5950 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6918 -2.4523 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 -0.4014 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7459 2.7417 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5367 1.1682 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 -3.8293 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 -2.4531 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1167 -2.3463 -2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2880 -1.8215 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9953 -0.3424 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5977 -0.4550 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 15 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 25 1 0 0 0 0 4 27 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 35 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M CHG 1 5 1 M END > 40920453 > 0.8 > 1 42 95 105 33 7 50 106 104 11 28 25 90 111 10 69 114 29 51 47 100 98 45 107 94 93 103 91 109 96 26 20 75 68 110 55 92 6 27 64 73 3 46 8 24 52 53 59 62 12 43 78 101 99 113 70 14 76 89 44 84 54 17 102 71 48 21 2 66 23 67 5 56 85 61 112 30 22 74 77 36 80 86 63 108 38 97 60 35 79 13 37 41 87 31 81 16 58 65 4 83 19 40 72 9 49 18 32 15 88 34 39 82 57 > 36 1 -0.38 10 0.87 11 -0.12 12 0.21 13 0.64 14 0.3 15 0.62 16 0.5 17 0.14 18 -0.29 19 -0.14 2 -0.57 20 -0.3 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 26 0.28 27 0.28 28 0.45 3 -0.36 35 0.4 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.96 6 -0.87 7 -0.47 8 -0.49 9 0.64 > 7.8 > 13 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 1 8 donor 6 19 21 22 23 24 25 rings 6 5 6 9 10 11 12 rings 6 7 8 11 12 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0270658500000001 > 88.4241 > 66.057 > 11725454 13 13695585568230047020 12035759 4 18408323268250033250 12236239 1 18259988154425467132 12467345 10 18334294236983973622 12553582 1 18337935883856029095 12633257 1 13398627268507764253 12788726 201 18337951165075939929 13103583 49 14764348262434294693 13402501 40 17989492909019056918 13726171 33 18337956666887159545 13911987 19 15213025938063352156 14251740 79 18202571657144071118 14251764 3 13695581165598015724 14251764 30 17988922292733433175 14931854 50 17676199174308164143 15183329 4 16443066085084743226 15527383 91 14476957900318192432 15537594 2 18187646877871328657 17349148 13 17168692047668099920 17357779 13 15938396995160390137 17492 54 16008745827252626829 1813 80 15195574515615224872 20465049 17 18334860571150343871 21267235 1 18335424586397436599 21521239 73 18040435490927077654 22393880 68 18114173108514742852 22907989 373 17606653887304756453 23175994 123 17060618914969340033 23559900 14 17846487171093676969 238 59 17385441033423917008 2838139 119 14345792768905744510 484989 97 17169007731515556106 5104073 3 14763513600682582558 513202 73 14116700643914674492 5326457 24 18268990883083931094 9862886 166 17847059974450843126 > 521.96 12.99 2.41 2.14 9.85 0.56 -1.67 7.43 4.15 -1.83 0.3 0.76 -0.53 -0.62 > 1085.036 > 299.5 > 2 5 10 $$$$