74575669 -OEChem-04232404523D 45 47 0 1 0 0 0 0 0999 V2000 -1.9133 -2.0094 1.5292 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9821 2.3998 0.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -2.1371 0.4362 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8846 2.0707 0.8200 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.8011 2.2238 -1.1889 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5435 1.5518 1.0631 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 0.3174 0.2676 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0519 -0.0601 -0.2453 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 -2.2940 -1.8433 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 -0.8939 0.2531 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0865 0.0066 0.6604 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0589 1.1939 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4341 0.3442 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5687 -2.1246 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1644 -0.7810 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 -1.1465 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0558 -0.9708 -1.3017 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1117 1.6883 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6046 -0.8445 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2558 -0.2963 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2513 -0.2112 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7228 0.9159 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 -0.8874 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7337 -0.2715 -0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8278 1.5369 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9989 -0.2667 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4659 0.9455 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 -1.3360 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 -0.0347 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 0.7180 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2079 -2.6176 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -2.7814 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 -0.3615 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1571 -1.4298 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7265 0.3383 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -2.1983 -2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.6844 -2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2357 1.3887 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 -1.8334 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2191 -0.8690 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1529 0.7388 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9806 -0.7116 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1868 2.4813 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4877 -0.7379 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8582 1.0052 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 18 1 0 0 0 0 5 18 2 0 0 0 0 6 27 1 0 0 0 0 6 45 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 17 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 19 21 2 3 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 26 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 M CHG 1 4 -1 M END > 74575669 > 0.8 > 1 17 29 81 10 97 98 52 88 62 42 35 54 99 68 74 58 7 48 79 73 24 59 102 30 89 50 105 106 16 66 67 92 55 43 65 25 103 91 69 77 38 87 96 100 75 8 53 26 23 56 22 61 39 14 101 104 94 6 80 27 46 93 31 32 47 9 86 19 60 95 3 4 21 82 83 72 108 2 63 36 34 90 71 41 49 15 40 76 64 84 57 44 85 33 12 78 70 109 107 20 51 11 5 18 13 45 37 28 > 37 1 -0.45 10 0.44 11 0.28 12 0.58 13 -0.14 14 0.37 15 -0.14 16 0.57 17 0.47 18 1.05 19 -0.15 2 -0.57 20 -0.14 21 -0.29 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.08 3 -0.57 30 0.37 34 0.15 35 0.15 36 0.36 37 0.36 38 0.15 39 0.15 4 -0.9 43 0.15 44 0.15 45 0.45 5 -0.9 6 -0.53 7 -0.39 8 -0.65 9 -0.99 > 6.6 > 13 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 18 anion 4 7 10 11 12 rings 6 1 7 10 13 14 15 rings 6 20 22 23 25 26 27 rings > 27 > 0 > 3 > 0 > 1 > 0 > 1 > 24 > 0471EF3500000001 > 71.2622 > 66.286 > 10299344 5 11312062058482534636 10835480 77 18271524208527535577 11135609 187 18334571297229837899 12516196 113 17918276450314087817 12596602 18 15052021160336965551 12616971 3 15864359072995580302 13533116 47 17894910668952378746 13914758 101 15936400122587219845 14617045 38 10087647005045018180 14674994 50 16199300079108817607 14790565 3 17619076032242080001 14840074 17 16200434667164390709 15131766 46 14131347387899645559 15183329 4 17967536765692356420 15788980 27 14201403797807308170 17349148 13 14851612063824974030 18608769 82 18114750434356856091 19489759 90 18113901563127451515 20105231 36 12103568623409153141 20511986 3 17822560681413442098 21150785 3 17060618923342736927 21859007 373 16371833050777673735 22149856 69 18057908925331270723 22950370 63 11384117432069823874 23559900 14 18337105791390435185 24771750 20 17905056089974415765 3009799 131 18335137605299084479 34797466 226 17132121264293779996 3680242 22 18187370883352054776 4073 2 17749115538857363850 4325135 7 18272087214610392046 5104073 3 18261402095976406202 5283173 99 18334859376822154157 5385378 56 11530746082073019873 59755656 520 11963390761018771361 9981440 41 18041286508031168978 > 515.21 19.34 2.31 1.24 6.43 0.19 -0.23 4.93 -1.16 -0.76 0.16 0.67 -0.31 0.97 > 1088.429 > 289.6 > 2 5 10 $$$$