51693669 -OEChem-04252409243D 48 50 0 1 0 0 0 0 0999 V2000 -1.0741 -2.0001 -0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 -1.5972 1.7869 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5582 0.9584 0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 3.1854 -1.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 -4.2769 -0.5829 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1567 -0.3342 -0.9298 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 -1.5032 -0.3905 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3809 -0.9735 0.4955 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1149 -0.9734 0.0657 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3006 0.5500 0.7665 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5289 0.3251 -0.6459 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7592 1.3964 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 1.3609 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -2.9732 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6593 1.1642 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8427 2.3673 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 -3.2105 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 2.1705 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1165 2.3584 -2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5215 0.6868 2.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8616 -3.9846 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 0.5258 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7383 1.3091 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0775 1.1865 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9050 0.2299 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8836 2.0521 1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 -1.2158 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 -1.2488 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -0.8479 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 0.7467 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 0.0334 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8656 2.7651 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 3.3751 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 2.4080 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 2.0685 -2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4959 -1.3506 2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9715 0.7210 3.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4161 1.3085 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8517 -0.3413 1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 -3.7970 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 -5.0201 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 2.0396 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8641 0.6896 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4446 -0.0540 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1141 -0.6744 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4647 1.4276 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2547 2.7130 2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5755 2.6827 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 8 1 0 0 0 0 2 36 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 21 2 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 51693669 > 0.8 > 1 11 9 7 4 5 6 8 10 2 3 > 31 1 -0.43 10 0.28 11 0.42 12 -0.12 13 -0.28 14 -0.12 15 -0.28 16 0.54 17 0.71 18 -0.14 19 0.14 2 -0.68 20 0.14 21 -0.3 22 0.71 23 -0.14 24 -0.28 25 0.14 26 0.14 3 -0.43 32 0.15 36 0.4 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.57 7 0.14 8 0.28 9 0.28 > 3.6 > 9 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 24 25 26 hydrophobe 5 1 7 9 14 17 rings 5 10 12 15 16 18 rings 7 7 8 9 10 11 12 13 rings > 26 > 5 > 0 > 0 > 0 > 0 > 1 > 18 > 0314C86500000001 > 64.6145 > 45.743 > 10090160 65 18411131429574172481 10165383 225 18413389835037243496 10382601 240 18260261928293460394 10411042 1 17690846657465235975 10493431 412 18340200894498844088 12035758 1 18196356045372771410 12422481 6 18188758457887948585 12633257 1 17676201398789838137 12788726 201 17545045260927975046 13140716 1 18336260228072313162 13540713 5 17899687153616404196 13583140 156 16879043335364221603 13965767 371 18337657655632072744 14739800 52 17417519225361885481 14790565 3 18338807830758116069 15420108 30 18341883087249645247 15775530 1 17682388157451534909 16752209 62 17981037836605749086 16945 1 17969198132621441028 17138139 8 17626068161764001231 19377110 9 18342750628743245689 19591789 44 18193831553711068718 1979834 28 18335713702274473681 20157964 124 18338796698978039533 20739085 24 18263928747885104260 21049683 271 18122922923407046918 21197605 99 18117009973464251491 22149856 69 18198928993318958083 22182313 1 17972584507632705268 23184049 59 18187361043023108869 23558518 356 17324932941648119796 23559900 14 18192446173333750803 23569917 315 18340481253001219311 25147074 1 17898562340251904484 2748010 2 17830712289365848350 3421961 26 18122351177170140339 350125 39 18268713818426118832 427121 178 18202845456834603016 4340502 62 18273493489876997801 465052 167 17676489436550663720 474 4 18410857655331314233 57527358 35 15335974462670199314 58807428 26 18410283714287667754 6287921 2 18341613646892351071 6443956 14 17977675207993826701 7064713 232 18340758342646612656 > 499.85 9.49 4.48 1.51 15.59 5 0.26 -7.57 5.29 -2.67 -1.48 -0.73 -0.99 -1.33 > 1071.479 > 276.2 > 2 5 10 $$$$