60400953 -OEChem-04232412233D 49 50 0 1 0 0 0 0 0999 V2000 3.5357 -1.5290 2.2666 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6292 -1.3666 -0.9979 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3343 1.9817 -1.2751 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8319 -0.9583 -1.9883 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 1.4682 -0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7455 -1.3916 0.1351 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 3.1021 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 2.6510 -0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4887 3.3555 2.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 2.0954 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 2.4303 -1.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7193 1.2326 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3702 -0.0167 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 -1.2628 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 0.0682 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4265 -2.4242 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1970 -1.0933 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6257 -2.3395 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5339 -1.9872 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 -1.3843 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0722 -0.9127 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9433 -0.9956 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 -0.3557 -1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -0.5215 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8143 0.1185 -1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6855 0.0356 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7059 4.0521 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4099 3.4609 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 4.0735 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 3.7700 2.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9149 2.4340 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 2.4349 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 1.9998 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 1.1091 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 1.5744 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6481 2.2358 -2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 3.3161 -1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 0.7699 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0238 1.0332 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 -3.4025 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1306 -1.0273 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1155 -3.2438 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 -3.0582 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6116 -1.8458 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 -1.7869 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 -0.2561 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9280 -0.5860 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1545 0.5530 -2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7028 0.4050 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 12 2 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 38 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 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 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 60400953 > 1.2 > 1 44 37 7 61 133 40 27 43 52 112 56 137 93 122 20 103 81 86 35 9 111 68 97 62 92 13 115 53 124 101 119 63 16 94 50 12 23 33 69 59 123 5 77 70 11 66 32 73 8 99 114 76 105 140 100 71 10 6 138 36 14 67 80 116 78 136 55 82 28 21 47 46 57 106 95 121 60 2 102 49 74 87 120 84 79 45 110 125 135 3 34 139 39 41 17 19 128 130 98 4 88 118 127 90 96 108 113 117 83 18 24 109 54 42 15 126 107 65 132 30 89 75 134 64 131 51 22 38 48 85 72 104 31 91 25 29 26 129 58 > 32 1 -0.19 12 0.54 13 0.09 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.34 2 -0.36 20 0.57 21 0.12 22 0.19 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 6 -0.55 8 0.3 > 9 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 7 9 10 hydrophobe 6 13 14 15 16 17 18 rings 6 21 22 23 24 25 26 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 0399A53900000001 > 72.3971 > 40.603 > 10006869 2 17983580693984880691 10290309 65 18265056838684717199 10670039 82 18270412577313914380 10675989 125 16896790273455570845 10759866 29 18187926111101950954 10906281 52 18128256680056792213 11112241 14 16700302417317017616 11578080 2 12821640851748012865 11595378 159 18261669286298188358 12107183 9 17318433303224655514 12156800 1 15407568036477358816 12166972 35 17894355492936677172 12467345 10 17748826285225043178 12553582 1 18343578542658399036 12596602 18 17894912928009879562 12633257 1 18271252702739287099 12788726 201 18409454652624131504 13402501 40 18341897410912394699 13726171 33 18339090302267524976 14081887 123 18269834224768986180 14341114 328 18187370917179231194 14363568 33 18125443265554899536 14787075 74 18187089489526275602 14955137 171 18130521823879737143 15685185 35 16955935684869579764 15927050 60 17475805719539544092 1601671 61 18202009841014419694 17492 89 18043245747932215378 1813 80 17749660917414066797 18336668 15 18187651348484144684 20197701 30 8862949342431727552 20600515 1 18339096967808218575 20642791 178 18189355579223727573 20715895 44 17465649105538205405 21033648 29 17203605986608597139 23557571 272 18199202723113983302 23559900 14 17823980246210460935 329604 57 18187368757031883032 3797600 57 18409448051570646572 392239 28 18343304768832434944 469060 322 18336563637119885832 69474 34 18342462573433460427 > 500.22 11.04 3.53 1.66 4.62 2.91 0.19 -6.29 2.42 -2.07 0.83 0.89 0.48 0.3 > 1046.744 > 283.2 > 2 5 10 $$$$