67063695 -OEChem-03292402583D 48 50 0 0 0 0 0 0 0999 V2000 -3.8593 -1.4988 -1.1481 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 1.0202 -1.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 -1.5641 1.6697 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 2.1971 -0.8433 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 2.1698 1.2688 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9280 -1.7902 -2.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4802 -1.4425 -1.6071 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7097 0.3669 -0.5397 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 0.4167 0.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 -2.5905 0.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 -0.9442 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 -1.5961 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 0.3855 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 -0.8557 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5429 1.0698 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 -1.5976 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 -2.9244 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 1.1017 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 0.8049 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2339 0.0123 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5454 1.7085 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3597 -2.9090 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 -3.5729 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 2.4190 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5641 2.0035 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5666 0.4181 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8967 2.4094 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8980 1.6166 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5791 3.1658 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9553 -1.1143 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 -3.4939 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9464 1.0078 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 2.4458 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6812 -0.4655 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2947 -3.4152 -0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 -4.5998 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 3.1157 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2885 1.6888 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 2.6747 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3663 -0.1844 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1564 3.3422 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 -2.0257 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9357 1.9320 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0099 3.9264 0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0219 2.4805 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3934 3.6673 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7579 -3.2386 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 -2.9968 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 8 1 0 0 0 0 2 21 1 0 0 0 0 3 14 1 0 0 0 0 3 42 1 0 0 0 0 4 15 2 0 0 0 0 5 18 2 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 34 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 16 22 1 0 0 0 0 16 30 1 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 26 2 0 0 0 0 21 24 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 29 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 27 1 0 0 0 0 25 39 1 0 0 0 0 26 28 1 0 0 0 0 26 40 1 0 0 0 0 27 28 2 0 0 0 0 27 41 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > 67063695 > 0.8 > 1 21 33 81 36 54 75 123 114 68 28 78 55 79 98 77 23 59 61 25 39 73 106 53 43 120 47 118 13 113 76 10 107 88 60 97 48 117 116 83 38 67 64 122 65 58 44 45 86 85 71 90 80 52 22 92 104 103 82 31 16 35 94 62 27 18 72 17 12 109 112 93 96 34 42 100 99 11 89 111 37 110 19 95 30 101 121 119 50 102 57 41 56 84 105 63 108 66 6 115 70 87 69 14 32 20 24 15 7 40 46 9 74 3 26 51 29 4 49 5 2 91 8 > 39 1 1.45 10 -0.98 11 0.12 12 0.03 13 0.03 14 0.05 15 0.62 16 -0.15 17 -0.15 18 0.62 19 0.12 2 -0.32 20 -0.01 21 0.28 22 -0.15 23 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.53 30 0.15 31 0.15 34 0.37 35 0.15 36 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.45 43 0.15 47 0.42 48 0.42 5 -0.57 6 -0.65 7 -0.65 8 -0.14 9 -0.55 > 7 > 11 1 10 donor 1 29 hydrophobe 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 6 11 12 16 17 22 23 rings 6 19 20 25 26 27 28 rings 6 8 11 12 13 14 15 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 03FF4F8F00000001 > 74.8465 > 55.864 > 10074138 170 15610973590343790809 10411042 1 17685496451823781746 10595046 47 18413107268848448749 10622 236 18199445754519591751 10906281 52 18041571346705477004 11135609 187 18263644120935557620 11135926 11 18408879655218970532 12107183 9 17907863903448122633 12236239 1 18340488838107616329 12788726 201 17703518679478051697 13167823 11 18339644434567820683 13540713 4 17970938694036084106 13631057 29 18196934590030196911 13726171 33 17702962416619801073 14790565 3 18194971734194416089 15001296 14 18409729521619861247 15250474 111 18342728611976423935 15484559 13 16022499313293961709 15537594 2 18271814553181041407 20511986 3 18341323431488719397 20554085 129 18201147854780926552 20612939 158 18261396594297314065 21033648 144 18113897165276476847 21033648 29 16443062764658214455 21054139 6 18268144439006804676 21781055 127 16700910276176161089 22182313 1 17972066814414423850 23559900 14 18200866263132918034 24771293 8 18411128114439623538 3004659 81 18270963418974124334 34934 24 18341897397996266532 3633792 109 18189319218425764639 4073 2 18335145331438848024 4149490 64 18186523202530939587 4409770 3 16822772846974171344 5104073 3 18187091641162252537 5912855 24 18412830213741687171 67856867 119 18410853231720682424 9981440 41 18262244451365174288 > 550.5 14.31 4.03 1.26 2.31 0.97 -0.23 -6.73 -2.67 -5.06 0.47 0.79 0.36 -3.05 > 1175.428 > 306.1 > 2 5 10 $$$$