54664483 -OEChem-05142403543D 57 60 0 1 0 0 0 0 0999 V2000 -1.1342 -3.3352 -2.5643 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2783 0.1652 2.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8331 -1.6315 -1.0814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 2.8837 -2.7295 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 -0.5132 0.3408 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3206 1.3007 -1.0175 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9469 -1.4012 1.2324 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0973 -0.7963 -1.0848 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0661 -1.8147 -1.1663 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1692 -0.4064 0.8225 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8095 -1.6499 0.1833 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7057 0.5312 -1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 0.9022 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3149 -0.2208 1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 -3.2424 -1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6297 -0.4128 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -1.5556 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0764 0.8941 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7221 -0.7756 1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5615 1.6615 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4595 1.1978 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4565 0.5322 1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 2.4763 -1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 2.8746 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 3.2782 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3841 -1.3078 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8816 0.1300 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3966 0.2356 1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0175 -1.1674 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 -1.5896 -2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 -0.4329 1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 -2.5188 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3602 0.3732 -2.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 1.1871 -1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 -3.5077 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 -3.9585 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5776 -1.2356 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1176 0.7954 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3922 1.7212 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3579 -1.2325 2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4177 -1.4892 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8781 1.3800 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2301 0.7469 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6566 2.2720 0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9076 1.1461 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4674 0.3706 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 -1.3575 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7884 3.4500 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 -4.2490 -2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 4.1887 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 -1.9157 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6557 -1.7458 2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 0.5767 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 0.7260 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7522 -0.1684 2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8822 -0.3167 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7094 1.2823 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 49 1 0 0 0 0 2 14 2 0 0 0 0 3 17 2 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 17 1 0 0 0 0 7 26 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 20 2 0 0 0 0 14 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 24 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 54664483 > 1 > 1 4 15 17 6 14 16 10 12 7 5 13 11 3 9 8 2 > 26 1 -0.68 10 0.44 11 0.06 12 0.3 13 -0.03 14 0.57 15 0.28 16 0.06 17 0.57 2 -0.57 20 -0.15 23 0.62 24 -0.15 25 -0.14 26 0.3 3 -0.57 4 -0.57 42 0.15 47 0.37 48 0.15 49 0.4 5 -0.66 50 0.15 6 -0.47 7 -0.73 8 0.3 > 8.8 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 5 16 18 19 21 22 rings 6 6 13 20 23 24 25 rings 8 5 6 8 9 10 11 12 13 rings > 28 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 03421D2300000001 > 69.9483 > 50.752 > 10162869 55 18272366465875614281 11297750 10 17403468372833905439 12035758 1 18187080650399080912 12107698 1 18186519908850042809 12422481 6 18336535067293026408 12788726 201 17387706998303209044 13134695 92 18260554377054037101 13140716 1 18195241342133757210 133893 2 17754159097182521926 13583140 156 17968081024402214875 13681431 1 17978828660252912959 14170010 4 18340493283530701521 14840074 17 18408885170505747224 14955137 171 18341622520521592610 15163728 17 13901645020942974810 15849732 13 18343300370817507162 1601671 61 18339368474091734806 16945 1 18272095946047107651 17980427 23 18412543215415616399 1813 80 18260275113969646350 18365409 1 17774429586400155711 18785283 64 18041287680725791564 20600515 1 17750530497851093547 20691752 17 17898827279799288920 20723712 36 18201722833787178304 20739085 24 18056774138667626226 21033648 29 17773577365449734121 21304253 335 17988087686140731473 21756936 100 16887255845379406141 22182313 1 18267012856958534108 23419403 2 17894900815790629389 23558518 356 17832423472892917378 23559900 14 17985855682169235359 23598288 3 17557697251050636062 25147074 1 18125715935795671830 266924 1 17837483416529086910 3380486 145 18194088916561667822 5104073 3 18115892809726188881 69474 34 18261107469957482144 7495541 125 17604163583376871499 81228 2 17397290238482129097 9981440 41 17044250245022777610 > 537.81 9.71 3.37 2.15 0.93 0.47 0.77 0.81 -7.89 -1.7 2.56 0.27 -0.06 -0.82 > 1148.151 > 296.4 > 2 5 10 $$$$