3607707 -OEChem-05191320193D 53 56 0 0 0 0 0 0 0999 V2000 -6.7341 0.8055 -0.3709 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 1.0154 -1.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0971 -1.9530 -0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5232 1.5218 0.3115 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4205 0.7632 0.5583 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 -1.5072 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9754 -0.1673 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3304 -0.6520 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1801 -2.3776 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 0.2732 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7242 -0.2766 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0169 0.8181 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -1.9845 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 -3.7086 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1597 0.7525 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6414 -0.9410 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4204 0.4506 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3020 1.2593 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5384 2.5443 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5063 1.1157 -1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9880 -0.5779 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8383 -3.3206 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 -4.1834 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8880 1.9251 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7842 2.6917 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4323 0.3251 1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5553 1.4694 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4866 1.8000 1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8078 0.9016 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7421 1.2172 1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 1.3184 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 -1.3341 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 1.2797 -1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3367 -1.7404 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 -4.4046 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5552 1.2624 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3639 3.2780 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4326 3.0684 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 1.3048 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8391 1.9141 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6867 -1.1115 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8600 -3.6860 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9685 -5.2274 0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2286 3.0762 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9516 3.3439 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5267 2.7611 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8956 0.6446 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0671 -0.6992 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2046 0.2895 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1237 1.5536 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9948 2.1426 2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3697 0.5322 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2512 1.0960 2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 12 2 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 4 39 1 0 0 0 0 5 29 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 14 2 0 0 0 0 10 31 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 22 1 0 0 0 0 13 32 1 0 0 0 0 14 23 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 36 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 3607707 > 0.8 > 2 47 20 44 69 8 49 56 50 13 43 74 63 14 72 57 7 52 65 55 61 73 36 15 30 70 58 64 37 67 17 31 71 48 68 27 53 41 16 34 38 46 62 26 59 24 51 29 54 39 6 40 18 66 25 33 19 11 45 23 10 21 22 35 12 1 42 9 28 32 5 60 3 4 > 40 1 -0.36 10 -0.15 12 0.54 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.28 19 0.44 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 27 -0.15 28 -0.15 29 0.16 3 -0.62 30 0.16 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.37 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 7 0.09 8 0.31 9 0.31 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 3 18 25 26 hydrophobe 6 11 15 16 17 20 21 rings 6 3 6 7 8 9 10 rings 6 5 24 27 28 29 30 rings 6 6 9 13 14 22 23 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00370C9B00000002 > 100.4319 > 50.779 > 10 15 17676773149242206629 10411042 1 17761775066363311478 10674148 151 18187078491428541640 11135926 11 18410284809957853269 12107183 9 18262223535133080552 12422481 6 17531234059675696542 12717326 120 16082239413942077187 13540713 4 17679291980537303461 13726171 33 17899138489236224420 14461889 52 18041572420547437339 15289351 153 18201436922331277896 15420108 30 18339067289764161422 15475509 35 16443900544847075026 15927050 60 18339639039947511686 16991971 28 8286200586849153536 16994733 274 16845281791525413360 17913733 40 18411145757237127059 20505436 4 18060696191608120015 20554085 129 18059848485275137122 21033648 144 18335695019482974927 21033648 29 18267858561836867312 21049683 271 18043541508202098878 21362857 166 9150910416452336928 21403212 168 18343298172263678562 21774942 28 17489034764082900825 21781055 127 18337972112037786924 22149856 69 18115893845087704209 23559900 14 17967825899055237527 24893992 56 18271243924026412377 3178227 256 18334579065998131352 3411729 13 18334854996219347466 38695281 34 18130787889004796982 4073 2 18260556628176647715 4093350 32 17703513207478414598 4340502 62 18410292523529199686 445580 126 18412262835529024289 5104073 3 18260271828942411171 5265222 85 18117848931085280932 5385378 56 18409446955937475498 54076057 127 18201168676465872191 563151 74 18411708668989237507 5758199 1 18412826897810123957 57816373 69 13118007720939822801 59755656 215 18409166606553322604 6371380 46 18341325708833995784 7226269 152 18129943498523872384 9962374 69 8646475303302662153 > 590.7 21.16 3.8 1.2 20.95 4.27 0.03 -19.71 7.44 -3.42 0.78 -0.45 -0.58 0.26 > 1296.74 > 319 > 2 5 10 $$$$