25218593 -OEChem-05062407193D 67 71 0 1 0 0 0 0 0999 V2000 5.0623 4.1387 0.2158 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1322 0.4688 0.1858 N 0 0 1 0 0 0 0 0 0 0 0 0 1.0400 -2.8776 -0.1963 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3363 -3.1348 0.1251 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2968 -0.9334 0.1089 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7198 -3.0472 0.4797 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5433 1.0790 0.4165 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5403 3.4748 -1.9162 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0183 -0.4794 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8929 0.1200 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1571 -0.6688 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0028 0.2452 -2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0001 0.4935 1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6276 -0.3244 -2.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8036 -1.2497 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8020 1.7919 1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 -2.5190 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6788 -0.5260 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6982 1.8522 2.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 -3.0648 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2569 -2.3411 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4055 -1.0717 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2507 -4.4265 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 -2.2829 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6413 -1.0937 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4861 -2.4703 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 -0.3233 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0214 -0.8489 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6614 -2.0700 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 2.0855 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 3.3567 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 1.7950 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 4.3375 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 2.7758 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5794 4.0469 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2209 3.6918 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4006 -1.4594 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 -0.0941 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7538 0.7798 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2853 -0.9039 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8987 1.3012 -2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4884 -0.2647 -3.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6618 -0.3816 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3900 0.4609 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0171 -0.4501 -2.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1218 2.6525 1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4382 1.8986 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5315 -3.0869 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 0.4622 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4165 1.0260 2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1082 1.7978 3.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2606 2.7912 2.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4324 -0.4946 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 -4.4043 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2154 -4.8112 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8636 -5.1353 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 -3.8903 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 0.1100 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9068 -4.0397 0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4912 1.4402 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7019 -2.3297 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 0.8348 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 5.3323 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7446 2.5526 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1903 4.8111 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 3.1023 -2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 3.6838 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 3 57 1 0 0 0 0 4 24 2 0 0 0 0 4 26 1 0 0 0 0 5 24 1 0 0 0 0 5 27 2 0 0 0 0 6 26 1 0 0 0 0 6 29 1 0 0 0 0 6 59 1 0 0 0 0 7 27 1 0 0 0 0 7 30 1 0 0 0 0 7 60 1 0 0 0 0 8 36 1 0 0 0 0 8 66 1 0 0 0 0 8 67 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 18 22 2 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 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 31 36 1 0 0 0 0 32 34 1 0 0 0 0 32 62 1 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 25218593 > 1.2 > 1 25 85 54 98 92 93 116 97 41 63 94 103 62 111 120 102 24 33 61 95 17 115 48 117 76 89 99 21 100 11 79 110 50 84 35 107 109 90 15 91 44 16 83 55 20 58 106 78 6 68 82 112 77 18 80 46 7 22 23 64 59 27 45 12 57 51 119 104 113 101 26 114 29 60 74 52 5 28 96 87 73 36 34 40 81 10 13 19 42 53 49 67 56 47 75 43 118 65 66 4 37 108 32 105 72 9 14 71 2 8 30 88 3 39 86 31 38 69 70 > 48 1 -0.57 10 0.27 11 -0.17 12 0.14 13 0.27 14 -0.29 15 0.03 17 -0.15 18 -0.15 2 -0.81 20 -0.14 21 0.1 22 -0.15 23 0.14 24 0.72 26 0.11 27 0.41 28 -0.15 29 -0.3 3 -0.6 30 0.1 31 0.09 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.54 4 -0.57 45 0.15 48 0.15 49 0.15 5 -0.62 53 0.15 57 0.4 58 0.15 59 0.27 6 0.03 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.37 67 0.37 7 -0.6 8 -0.8 9 0.41 > 8.8 > 14 1 1 acceptor 1 19 hydrophobe 1 2 cation 1 3 donor 1 6 cation 1 6 donor 1 7 donor 1 8 donor 4 3 4 5 24 cation 5 6 25 26 28 29 rings 6 15 17 18 20 21 22 rings 6 2 9 10 11 12 14 rings 6 30 31 32 33 34 35 rings 6 4 5 24 25 26 27 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 61 > 0180CE2100000001 > 111.13 > 71.165 > 10050765 1 18192988442324128255 10074138 170 15522885555013072547 10439779 11 17982432000459836144 10675989 125 18337951324617795260 11135926 11 18265326390842750668 11456790 92 18188486857099086987 12107183 9 18342458127999696027 12925494 130 18193832867279841395 14020679 6 18113900472422770875 140371 6 18411981335104516398 14394314 77 18271523199479571712 14395042 24 18334847304945673048 14849402 71 18410577284372097701 15064981 194 18271804696590365607 15082195 135 18053074488383356543 15357212 105 17970644088536779692 15392192 29 18341614806892561422 15400415 2 17760640760910039364 15419008 47 17894907370142805877 15483637 11 17978220557024076244 16087824 20 18339360751830382824 16112460 7 18341618135291820929 19302320 297 18340779139637779001 22122407 14 18341344331521735977 22223350 30 18115035233142407463 22311459 1 18338228276740677214 22899556 105 17628621253776243423 23559900 14 18340188787076019114 24771293 8 18130489899910078618 249057 25 17988350547346178055 3103668 31 18047466721863280356 3178227 256 18262241023559609771 397830 11 17968383454830175219 4066623 53 18127419939234850574 4144715 1 18116716411579352467 5104073 3 18114738360143542235 57724786 102 18410856586010999545 58902169 19 18058990844894419615 > 700.13 19.46 6.14 1.51 29.68 3.61 0.14 4.98 -6.58 -9.15 -0.33 3.68 0.69 -3.66 > 1525.994 > 379.3 > 2 5 10 $$$$