6453841 -OEChem-04192416303D 76 79 0 1 0 0 0 0 0999 V2000 -2.8508 -2.6379 0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4659 -1.8874 -0.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9232 1.1869 -0.7311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 -0.8727 0.0919 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1897 0.1479 0.9931 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7065 -0.0602 1.0480 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2950 0.0246 -0.3906 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9944 -0.4139 0.3204 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0135 -0.6743 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 0.1098 2.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 -0.2228 -0.3923 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5135 -0.8473 -1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0564 -0.1339 1.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 0.9909 1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 -1.3615 -0.1522 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3366 -2.3468 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 0.5495 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4283 0.2755 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8481 1.0909 1.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1892 -1.7241 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5073 -0.9004 0.2759 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0361 0.6964 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 0.3550 -1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9706 -1.5974 -1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5007 1.2143 -0.6709 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9472 0.4509 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3828 0.8150 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8404 2.1875 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7433 2.2886 -1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0062 3.2969 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0283 1.1539 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 -1.0447 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 1.0654 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1251 0.5511 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2715 0.3288 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4417 -1.3832 -2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 1.0446 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 -0.7035 2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 -1.9068 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 -0.5987 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4739 -0.9681 2.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 0.7465 2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 0.7445 3.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9385 1.9838 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 -3.0540 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 -2.5964 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 -2.5714 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 1.2765 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0921 -0.3749 -2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 1.6455 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 -2.3143 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2648 -1.9035 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7135 -2.1437 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5628 -0.8628 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4100 1.3724 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5079 -0.2702 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 -0.6501 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2703 0.7745 -2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 -2.3455 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8993 -2.0240 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7885 -0.6709 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1842 2.2553 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5546 -3.2428 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8971 0.3932 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2535 1.2287 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2406 -1.8001 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4694 0.7973 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0812 0.0619 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2129 0.2673 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8883 2.3276 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7070 2.2960 -2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2655 1.4543 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2103 3.2167 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9695 3.3006 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0024 3.2038 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4317 4.2766 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 63 1 0 0 0 0 2 21 1 0 0 0 0 2 66 1 0 0 0 0 3 25 1 0 0 0 0 3 69 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 26 1 0 0 0 0 21 54 1 0 0 0 0 22 25 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 25 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 M END > 6453841 > 0.8 > 1 2 > 15 1 -0.68 11 0.14 14 0.14 15 0.28 17 -0.28 19 -0.29 2 -0.68 21 0.28 22 0.14 25 0.28 3 -0.68 50 0.15 63 0.4 66 0.4 69 0.4 > 7 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 3 28 29 30 hydrophobe 5 4 5 8 10 13 rings 6 11 17 18 22 23 25 rings 6 4 5 6 7 9 12 rings 6 6 7 11 14 17 19 rings > 30 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 00627A5100000001 > 103.1676 > 55.925 > 10 15 17676209053223496645 10190206 1 17989211395646415209 10554248 39 18192414304402498199 10693767 8 15697722502337918852 10763959 59 18202282537036071872 10906281 52 16878237419448670686 11135926 11 16487265369498756959 11181472 205 18261680282010623764 11456790 92 16443059505016283892 11475781 23 18412829053762459180 11578080 2 18267590117368400469 11578821 258 17898578829217839692 12011746 2 17561371707757938786 12236239 1 17385437747937355410 12403259 415 18201718496060152403 12788726 201 17131843035880069338 12838862 33 16917341551244664368 13140716 1 14130204995623658422 13533116 47 18343867697791781874 13690498 29 17845926468378914199 13911987 19 17132116831892513263 13914758 101 18335704927587228826 14068700 675 16662350609944275739 14251764 18 16732987560958046411 14849402 71 16298963059496726413 14856354 85 18115594880556232131 14931854 50 17846510227274193550 15183329 4 17489869306888681689 15238133 3 18040431100953711840 15840311 113 17677050114940755775 16728433 281 18270405979570233169 16994733 274 18113898264524535657 17349148 13 14404915712296605490 17913733 40 14851604354358977041 18222031 100 15626223503045900810 200 152 15554175834345234155 20511986 3 18342451543498898054 21033648 29 18272076240842493128 21033650 10 18410294731400989323 21267235 1 16773249495266715146 21279426 13 18202284671687331387 21424621 283 18186803556636924641 21521239 73 15769768052960578301 21756936 100 17458065976252717411 21781055 127 16515975766458855164 21792961 116 17989494013120907335 21859007 373 18059278899402461128 22122407 14 17241061967058636341 221357 26 16558760018368438120 22149856 69 12829773951858983645 2215653 11 17060622204761002584 22393880 68 17560793377004846127 23522609 53 17023482905198156932 23559900 14 17203326758062851306 23569914 152 16624631531896725037 23569943 247 16444729581030666194 23576562 1 17559664212970591309 255183 313 14057011528970698481 3004659 81 17561365114814406090 3009799 131 17632858620220830728 335352 9 16773523260138695959 3383291 50 9439393645407124997 350125 39 16702036291677751554 3633792 109 15841552976646554826 3882209 13 16910042751365849206 392239 28 14490481897940785695 4015057 19 16128368333369039307 4058900 60 18335987467600408603 4093350 32 17603583007320857218 4098825 35 18334012753348600270 474113 269 17631171880260908110 5104073 3 14852175108273372976 5283173 99 18201717336841235729 5385378 56 16081083749695439128 54039377 194 13686006645374364701 57527295 17 18201428203637746807 59755656 215 17775287144738416904 6328613 192 18408887313103727261 > 599.78 18.83 2.35 1.9 2.97 0.28 -0.11 13.34 7.48 4.36 0.24 -0.79 0.4 1.16 > 1252.117 > 339.6 > 2 5 10 $$$$