4453352 -OEChem-05241318313D 50 51 0 1 0 0 0 0 0999 V2000 -0.8072 1.8705 0.3793 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8166 -2.2909 0.1494 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1201 -2.8445 -0.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 2.7387 0.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 0.4512 -0.0538 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8357 1.0269 0.2184 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6874 -0.4507 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5972 1.8525 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4458 -1.1339 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 -0.2541 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 1.1032 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8819 -0.6599 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1151 1.1576 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 0.3954 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6668 1.2621 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 -2.0059 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1765 1.5917 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 0.3223 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9705 0.6886 -1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9494 0.8664 2.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5997 1.6558 -2.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 -3.6123 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 -3.7305 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7066 1.4446 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6194 -0.4872 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5839 -1.0192 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5970 2.8237 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6545 2.0513 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2698 -2.0736 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6349 -1.3884 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9953 0.5699 -1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2728 0.8192 -1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3161 2.2020 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 2.2105 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 -0.4387 -0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 -0.6507 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2148 0.1263 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 -0.2621 -1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 0.4730 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8887 0.9842 2.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 1.8379 2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3837 0.1783 3.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 1.8370 -2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 1.2408 -3.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1086 2.6165 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6455 -4.3417 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -3.7978 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6773 -3.5066 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3819 -3.0085 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1044 -4.7365 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 18 37 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 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > 4453352 > 0.8 > 1 104 140 135 147 116 125 60 19 148 38 63 88 102 9 25 134 59 2 94 108 127 92 49 15 8 67 41 158 139 27 154 131 130 80 109 115 48 13 68 150 50 28 145 65 124 141 128 152 99 86 61 105 37 51 132 91 123 72 100 90 129 44 58 103 89 119 107 36 75 46 142 24 12 143 39 121 126 23 151 66 83 76 95 56 98 26 34 45 101 29 156 79 62 40 70 117 78 81 57 31 111 32 71 47 155 149 106 16 153 18 14 55 122 11 35 74 146 54 73 77 85 10 21 69 93 64 5 42 22 84 112 97 6 157 7 33 113 20 138 137 144 136 3 53 17 120 96 118 87 30 114 43 52 4 110 133 82 > 16 1 -0.08 10 -0.18 11 -0.14 12 -0.09 14 0.1 15 0.06 16 0.81 17 0.57 2 -0.43 22 0.28 3 -0.57 35 0.37 4 -0.57 5 -0.49 8 0.18 9 0.18 > 8.8 > 7 1 20 hydrophobe 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 5 1 10 11 12 14 rings 6 6 7 8 9 10 11 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0043F3E800000001 > 40.0677 > 35.576 > 11578080 2 17314789581856483223 11963148 33 18190180273222659019 12236239 1 17895192242512779128 12422481 6 18047720777700416290 12592029 89 18410581699118670987 12633257 1 17841961607699751392 12788726 201 17689997160383968454 12839892 36 18338222843168763163 12895836 83 17898594195913660924 13140716 1 18125154089632709673 133893 2 18047216067007272498 14178342 30 18198326541728537794 14790565 3 18337964492254262812 14931854 50 18050599299442874366 16752209 62 18195249038515042054 1813 80 17458898216503049040 18186145 218 17917444141238966401 19591789 44 18196656417857008563 20028762 73 17986112048672435023 20600515 1 18201148979229135288 20645476 183 17824838977048674828 212916 134 18129362921644555208 23366157 5 18042697095576320619 23419403 2 17754721750240121542 23558518 356 18046638802318757065 23559900 14 18265050236966178563 25147074 1 17986394387369672945 3071541 37 18336553724382618087 3298306 158 18410013234416613815 338550 245 18408042909922738430 350125 39 18195811760592265824 352729 6 18268999859000485985 43471831 8 18410577283718281979 5104073 3 18268719316659381475 59755656 215 18338232657385032606 6138700 20 18268441148623300614 633830 44 18060144271025199613 7364860 26 18268430144278596051 81228 2 17479174618777441987 81539 233 18260833678571781807 9709674 26 17843691203424108668 > 454.59 9.76 3.66 1.51 5.17 4.26 -0.3 -4.26 -0.12 -2.59 -0.21 -2.2 -0.85 -0.63 > 918.339 > 268.6 > 2 5 10 $$$$