24761960 -OEChem-04192416193D 43 46 0 0 0 0 0 0 0999 V2000 2.4906 2.7951 -0.5424 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1592 -2.3702 -0.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5871 0.1191 -0.0259 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 -1.6846 0.2801 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9540 -0.1529 0.1675 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 0.4567 -0.0993 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8858 0.6113 -0.1471 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4119 2.1250 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5431 1.1010 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2224 1.3466 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 0.0453 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9119 1.7937 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 -0.8390 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6476 -1.3248 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 0.9106 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 -0.3962 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1315 -1.2608 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 1.3414 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7772 -2.5748 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 2.6526 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 1.1123 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3014 -0.7214 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7689 -0.9506 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5062 -2.0922 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8646 -1.6987 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8607 -0.3446 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5864 2.9964 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3006 2.4475 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0248 0.9007 1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3109 1.4505 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 2.8079 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8313 -1.8548 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 -1.0907 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5793 -0.4586 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2951 -1.0508 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3666 -3.4021 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8541 -2.5319 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6389 -2.8125 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 3.5196 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6182 1.3051 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1183 -3.0861 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7373 -2.3236 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6381 0.3953 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 22 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 18 1 0 0 0 0 6 21 2 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 27 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 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 24761960 > 0.8 > 1 54 44 47 41 35 55 24 10 30 53 17 56 29 27 8 37 14 46 34 25 39 15 52 32 33 23 40 7 18 31 58 45 50 57 19 38 48 28 13 36 49 16 51 9 5 21 43 11 12 26 59 2 22 3 42 20 6 4 > 33 1 -0.08 10 -0.14 11 0.12 12 -0.15 13 -0.15 14 0.57 15 0.05 16 -0.15 17 0.06 18 0.17 2 -0.57 20 -0.11 21 0.44 22 0.71 23 0.05 24 -0.15 25 -0.15 26 -0.01 3 -0.28 31 0.15 32 0.15 33 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 5 -0.48 6 -0.57 7 -0.49 8 0.14 9 0.3 > 6.6 > 9 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 18 20 21 rings 5 3 23 24 25 26 rings 5 5 8 9 10 11 rings 6 10 11 12 13 15 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0179D66800000001 > 57.6197 > 45.758 > 10 15 17203325632992344352 10299344 5 18408608046098603966 10319926 262 18059564772161588000 10411042 1 18408885143913543540 106641 1 18131347532154510088 10939801 23 18271805783184695444 11135609 99 18338237179653753838 11315181 36 18341614797996600409 11524674 6 16845285025857197334 11963148 33 18336821984400197382 12107183 9 18339649915126166353 12166972 35 18342739645457315600 12236239 1 18411984663107967872 12516196 113 18410292489517867448 12592606 108 18409446986107689623 12596602 18 18059855056575022232 13073987 5 18342740766765630305 13248334 5 18191588773408703564 13383668 362 17984408900817764616 13533116 47 18338797948127564449 13685833 64 18409730664497367208 13862211 1 18408888433852548309 14178184 131 18129097991046490247 14251764 18 18413110567409627924 14394314 77 18336267817063546304 14556957 393 15647627652764376790 15183329 4 17603584123479669162 15728490 51 18341891914282657742 15927050 60 17909830174548269068 17492 89 18192434297401076235 17780758 139 18130505245538284609 20028762 73 18413389843163357078 20982279 24 17895490223608472299 21130935 74 18271243812368260362 21267235 1 18410295821599800486 21792934 111 18130783487037637385 23389318 12 18113340834463341972 23522609 53 18119281456580843244 23559900 14 18262235659071675305 23569943 247 18046060459308367498 3004659 81 18041275543000266624 335352 9 18409727327635456365 3383291 50 18409448115553097115 397830 11 17131252675940788666 44389302 135 18193830450464501146 4461854 278 18059863903844753078 5104073 3 18059581325429952305 559249 180 18411418393624504421 5718773 13 18409729586328921455 57527295 17 16951111890697240193 59682541 35 18272359885800970970 6138700 20 18334857212622724267 6691757 9 16343694444205342981 9962374 69 18339354292009730518 999808 66 17895206501608815931 > 506.37 23.08 2.92 0.73 14.15 0.4 0.01 -19.66 2.52 -1.39 -0.16 -0.25 0.11 -1.72 > 1099.436 > 280.1 > 2 5 10 $$$$