54706880 -OEChem-04242417143D 56 58 0 0 0 0 0 0 0999 V2000 -1.6303 -2.7488 1.4475 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 -0.0494 -2.4656 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 -2.8759 -2.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 2.4550 -0.1888 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 2.2722 1.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 0.5468 -0.8829 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 -2.3252 -0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 0.2790 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2619 1.6991 -1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0231 -0.8270 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 -1.4305 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 -0.2547 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9452 -1.6926 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7457 3.0176 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4754 1.0962 0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 -3.0971 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 -2.2893 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6443 -1.0890 2.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 -2.3035 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 4.2243 -1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5401 -1.0818 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0800 0.8226 2.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6647 -0.2704 2.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 0.1394 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6433 -1.1739 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3357 1.2686 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0928 -0.0447 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 1.1765 0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 2.4631 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.0932 2.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3551 1.6860 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 1.5987 -2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 3.1603 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 3.0041 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8606 1.9527 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 -3.9912 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4126 -3.4224 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9073 -2.9536 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 -1.9991 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 -1.9365 2.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 -1.7782 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9022 4.1566 -2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3150 4.2973 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 5.1457 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8775 1.4617 2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1325 -0.4890 3.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 0.1521 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 -2.1209 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9287 -3.2772 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9546 -0.1907 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 2.2249 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7622 1.8169 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 3.4847 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 3.0647 2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9088 1.8032 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8058 1.3988 3.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 49 1 0 0 0 0 2 12 2 0 0 0 0 3 17 2 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 28 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 41 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 22 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 18 23 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 54706880 > 1 > 2 88 94 36 23 101 19 136 15 74 129 116 59 113 90 121 119 137 25 9 134 12 70 81 79 10 104 31 75 138 60 5 32 103 55 93 115 114 39 77 89 76 11 26 22 87 24 72 34 71 7 108 43 80 91 37 20 99 100 120 40 51 126 107 64 53 130 16 84 117 112 18 14 96 47 38 45 63 139 49 46 69 17 68 48 124 62 4 128 123 21 133 57 131 110 8 6 65 118 41 135 58 102 29 13 97 44 54 125 122 33 105 92 111 127 132 73 83 78 50 27 56 52 1 98 95 140 109 42 30 35 106 66 3 28 67 86 85 61 82 > 37 1 -0.53 10 0.03 11 0.03 12 0.62 13 0.05 15 -0.15 16 0.3 17 0.62 18 -0.15 19 0.14 2 -0.57 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.08 29 0.28 3 -0.57 30 0.28 35 0.15 4 -0.36 40 0.15 41 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.36 50 0.15 6 -0.48 7 -0.73 8 0.12 9 0.3 > 9 > 10 1 1 donor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 6 21 24 25 26 27 28 rings 6 6 8 10 11 12 13 rings 6 8 10 15 18 22 23 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0342C2C000000002 > 95.3889 > 50.776 > 10319926 262 17677903318214984634 10928967 22 12901818377548164608 11595378 159 16733278892847940567 12422481 6 18335430057758854681 12633257 1 17968386752557910866 12925494 130 17752478755652880457 13583140 156 17749379352142679594 14705955 166 17968105174465107585 14932701 244 16556198292918354583 14950920 106 16950842630201077864 150020 26 18336553711666703212 151778 21 18266193888094083884 21033648 144 18342736312467527391 21033648 29 18187369775012946351 21049683 118 16954781927461800401 22122407 14 17701281139261283537 23559900 14 17388554704547144815 3187 122 17749114378852216413 3459 110 18337682996171578315 469060 322 18122903393932015879 5081480 168 17629783183657050478 508706 21 17968946254006060557 5252454 2 18200601414027103924 56638632 10 18129655430165986736 57724786 102 17846788403594694994 7970288 3 12829484883126860600 9981440 41 18190442910213131245 > 578.08 12.08 4.1 2.52 7.82 1.71 0.83 6.2 8.88 0.02 -1.84 -1.93 0.36 4.1 > 1233.155 > 320.4 > 2 5 10 $$$$