54649369 -OEChem-04232418133D 83 87 0 1 0 0 0 0 0999 V2000 4.9738 2.2605 1.1596 S 0 0 1 0 0 0 0 0 0 0 0 0 4.2922 3.5766 1.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 2.4385 2.5775 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4921 -5.8510 1.9668 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1924 -4.5315 -1.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4098 2.9257 0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3619 1.3915 -0.1239 N 0 0 2 0 0 0 0 0 0 0 0 0 0.9064 -1.6333 -1.0972 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 -4.4589 -0.1821 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8093 0.7053 -0.5167 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 1.5586 -0.5798 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4396 0.1611 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7547 -0.0203 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 -0.7502 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1882 2.4014 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5488 2.5831 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 -0.3118 -0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2557 -2.1072 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 1.6042 1.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9494 -2.4924 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 1.4615 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2952 2.6355 -1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0860 3.9302 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 0.5435 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6173 -3.9175 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0771 0.4695 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 1.4452 -2.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 -3.7299 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 -5.8508 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 1.2969 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 -4.5371 2.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2965 -6.5646 1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 2.2729 -2.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1577 2.1987 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 1.2208 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6016 1.5134 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1852 0.8558 1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7186 1.4411 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3021 0.7838 2.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5689 1.0761 1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0397 1.7456 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3314 -0.6748 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1338 0.9341 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 2.0543 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 -0.4422 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4151 -0.1571 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 2.6015 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 3.4412 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 -2.8238 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 0.7424 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 1.2438 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5281 1.6914 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2518 0.4907 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6508 1.3403 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1668 3.1010 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 3.2726 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2180 1.6712 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0692 4.1424 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4264 4.7611 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2019 3.9443 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 -0.2621 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 1.5135 -2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 -2.7501 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 -3.5878 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 -5.8236 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 -6.3756 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9304 1.9071 3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0491 -4.6143 2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5883 -4.0511 2.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 -7.5710 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3217 -6.6618 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0236 2.9784 -3.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9758 2.8847 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7593 1.7709 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2161 0.6507 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1852 0.5069 3.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4321 1.0178 2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3073 -0.9938 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3392 -0.8189 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0385 -1.3037 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8602 0.3292 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4152 1.9875 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1285 0.6390 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 3 19 1 0 0 0 0 3 67 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 25 2 0 0 0 0 6 41 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 17 1 0 0 0 0 8 20 2 0 0 0 0 9 25 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 44 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 25 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 26 30 2 0 0 0 0 26 61 1 0 0 0 0 27 33 1 0 0 0 0 27 62 1 0 0 0 0 28 31 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 32 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 34 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 74 1 0 0 0 0 37 39 2 0 0 0 0 37 75 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 40 1 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 M END > 54649369 > 1.2 > 11 81 130 65 128 94 117 92 138 93 129 79 10 82 140 50 109 70 98 105 131 132 85 17 95 133 48 124 122 113 53 139 89 120 74 135 25 126 78 21 83 86 123 102 23 137 60 59 101 68 73 71 119 77 99 3 58 116 118 19 136 8 125 90 115 31 35 91 56 4 72 88 24 42 64 110 66 2 52 104 16 108 22 127 75 80 43 15 112 114 97 103 96 39 20 84 134 49 14 67 47 106 111 107 9 13 121 69 87 18 76 57 61 40 45 63 36 46 44 12 1 55 100 7 33 5 30 34 54 6 32 26 62 41 29 51 27 28 37 38 > 46 1 0.37 10 -0.66 11 0.41 12 -0.14 13 0.41 14 -0.14 16 0.19 17 0.31 18 -0.15 19 0.28 2 -0.5 20 0.4 25 0.54 26 -0.15 27 -0.15 28 0.3 29 0.3 3 -0.68 31 0.28 32 0.28 33 -0.15 34 -0.15 36 -0.15 37 -0.15 38 0.09 39 -0.15 4 -0.56 40 -0.15 41 0.54 42 0.3 43 0.3 49 0.15 5 -0.57 6 -0.57 61 0.15 62 0.15 67 0.4 7 -0.6 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.62 9 -0.66 > 11.8 > 12 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 4 16 21 22 23 hydrophobe 5 7 11 12 13 14 rings 6 24 26 27 30 33 34 rings 6 35 36 37 38 39 40 rings 6 4 9 28 29 31 32 rings 6 8 12 14 17 18 20 rings > 43 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0341E2190000000B > 171.6686 > 60.98 > 10074138 170 18116710923196320818 10165383 225 18412544340813632092 10653451 467 18262806138773043090 11093857 51 17825986716748823415 11991303 11 18262522619280226820 12128747 34 18047477716906412821 12202916 173 17748826332823312961 12758862 65 17970352503714158674 13692114 37 18338797947700381223 14150023 79 18411417289274480057 14415360 78 18127678529929643768 14910700 183 18261391122583026914 15200665 1 18052531363850909514 15320294 125 14562806673014795665 15324884 4 17827118135662345179 16114785 44 18057038236723791342 16993438 75 18124596650492159370 18393751 57 18334852831466159604 19315092 285 18127126369434281859 19319366 153 18272931596701770268 20505436 4 17703782626387259653 20511986 3 18272645719948044805 21703447 108 18121218675756229893 22224240 67 18410854377807531237 23845131 108 18339926012660929526 354706 109 18336817701805328067 4017518 198 18335424594629220587 4058900 60 18341907259752972336 4073 2 18411142425133451401 4403749 210 18264211489892946313 45266715 3 18260547789270810131 4874694 18 18335134290280638437 613672 6 17604729772215902589 6523845 18 18410302385317872660 6697151 62 17545580276556418157 86090 222 18116734923051817683 > 839.5 18.66 7.73 2.11 23.97 19.66 0.42 -25.07 1.61 -5.8 2.26 0.59 -0.12 2.22 > 1802.444 > 467.8 > 2 5 10 $$$$