70573571 -OEChem-04262410253D 60 62 0 0 0 0 0 0 0999 V2000 2.3456 -1.2788 -0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 1.2792 -0.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 -3.5644 -0.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 3.5648 -0.2921 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 0.9304 -0.2921 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6917 -0.9302 -0.2921 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2188 0.7894 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 -0.7889 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 1.4522 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 -1.4516 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 1.5262 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4092 -1.5256 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 -0.6867 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 0.6873 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 1.6937 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 -1.6940 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 0.7779 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1184 -0.7785 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2204 -0.1557 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2210 0.1547 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 -2.8511 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 2.8518 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3664 2.9205 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 -2.9201 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 -3.5814 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 3.5819 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4454 -1.0648 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4462 1.0635 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5752 -1.9660 1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5765 1.9643 1.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9713 2.3106 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 2.3536 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9710 -2.3112 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9400 -2.3536 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0226 1.3957 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0783 0.1784 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0224 -1.3966 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0782 -0.1787 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 -0.0744 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7404 0.0746 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2833 0.4436 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3240 -0.7801 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2839 -0.4450 1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3248 0.7793 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 3.5458 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2531 -3.5455 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1168 -4.6682 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1173 4.6687 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3533 -0.4576 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3739 -1.6844 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3539 0.4561 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3747 1.6834 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6965 -2.6102 2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4569 -2.6074 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6819 -1.3756 2.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6981 2.6087 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4585 2.6054 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6833 1.3737 2.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 -2.9733 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9782 2.9736 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 21 1 0 0 0 0 3 59 1 0 0 0 0 4 22 1 0 0 0 0 4 60 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 39 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 14 1 0 0 0 0 9 22 2 0 0 0 0 10 13 1 0 0 0 0 10 21 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 27 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 28 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 70573571 > 1 > 1 14 5 28 10 22 18 3 23 24 4 26 6 11 8 15 12 2 13 20 27 19 17 21 9 25 7 16 > 30 1 -0.57 10 0.09 11 0.1 12 0.1 13 0.4 14 0.4 15 0.37 16 0.37 2 -0.57 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.53 39 0.4 4 -0.53 40 0.4 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.87 59 0.45 6 -0.87 60 0.45 7 0.09 8 0.09 9 0.09 > 10 > 13 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 donor 1 30 hydrophobe 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 6 7 8 9 10 13 14 rings 6 7 9 11 22 23 26 rings 6 8 10 12 21 24 25 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 90 > 0434DE0300000001 > 93.9958 > 66.012 > 10906281 52 18338250352444609431 1100329 8 18266459999666438277 11135926 11 18339074900851554189 11456790 92 18410858762984419553 12107183 9 18338516451243065515 12655364 131 18269848514273750851 13140716 1 18122343746438692957 14020679 6 17822577230391750723 14117953 113 18411980252039015639 14394314 77 18337668737101604152 14400156 260 18265350412325032321 14790565 3 18266750258622130229 14866123 147 18411416219653549896 15042514 8 18409722934020906380 15131766 46 14978241835081506968 15196674 1 17978228584132641141 15420108 30 17912946992731771745 16087824 20 18410014321371049997 16628084 112 17968649416311217938 16728300 4 17751622270596902650 20642791 105 18335975364540960076 21130935 74 18339920540888574930 21298829 104 18272095976887365137 23559900 14 18053661666553190636 23569917 315 18339924943415546647 24771293 8 18201716275393216054 24893992 56 18339082692276000923 3178227 256 18335432270104842433 335352 9 18338799042911273629 350125 39 18410294739379292565 3680242 22 18335986462529944848 4093350 32 16988287473473903734 5104073 3 18122343746438693520 > 583.95 17.8 4.43 1.03 0.01 0 -0.59 -0.01 -10.84 0 0.44 0 0 -3.16 > 1243.656 > 323.5 > 2 5 10 $$$$