54664483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 16 18 18 18 19 19 19 20 20 21 21 21 22 22 23 24 24 25 26 26 26 27 27 27 28 28 28 15 49 14 17 23 8 10 14 12 13 23 17 26 47 9 12 29 11 15 30 11 13 31 17 32 33 34 20 16 35 36 18 19 37 21 38 39 22 40 41 24 42 22 43 44 45 46 25 25 48 50 27 51 52 28 53 54 55 56 57 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 8 5 12 9 29 2 1 9 8 11 15 30 1 1 10 5 11 13 31 1 1 11 9 17 10 32 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -1.1342 -2.2783 2.8331 0.4866 -1.1969 0.3206 2.9469 -1.0973 0.0661 0.1692 0.8095 -0.7057 0.7139 -2.3149 -0.457 -3.6297 2.2958 -4.0764 -4.7221 1.5615 -5.4595 -5.4565 0.8039 2.0961 1.7628 4.3841 4.8816 6.3966 -2.0175 0.6817 0.2005 0.6033 -0.3602 -1.5827 -1.1552 0.3713 -3.5776 -4.1176 -3.3922 -4.3579 -5.4177 1.8781 -6.2301 -5.6566 -4.9076 -6.4674 2.4029 2.7884 -1.4557 2.1635 4.8434 4.6557 4.558 4.4268 6.7522 6.8822 6.7094 -3.3352 0.1652 -1.6315 2.8837 -0.5132 1.3007 -1.4012 -0.7963 -1.8147 -0.4064 -1.6499 0.5312 0.9022 -0.2208 -3.2424 -0.4128 -1.5556 0.8941 -0.7756 1.6615 1.1978 0.5322 2.4763 2.8746 3.2782 -1.3078 0.13 0.2356 -1.1674 -1.5896 -0.4329 -2.5188 0.3732 1.1871 -3.5077 -3.9585 -1.2356 0.7954 1.7212 -1.2325 -1.4892 1.38 0.7469 2.272 1.1461 0.3706 -1.3575 3.45 -4.249 4.1887 -1.9157 -1.7458 0.5767 0.726 -0.1684 -0.3167 1.2823 -2.5643 2.2626 -1.0814 -2.7295 0.3408 -1.0175 1.2324 -1.0848 -1.1663 0.8225 0.1833 -1.7499 0.2699 1.0932 -1.3255 0.4008 0.0204 -0.264 1.4081 0.9829 0.3021 1.6664 -1.6124 0.429 -0.8005 1.3515 1.2637 1.3664 -1.536 -2.0451 1.9172 0.8247 -2.7787 -1.8149 -0.5244 -1.3253 -0.3154 -1.354 -0.039 2.3336 0.9477 1.9812 -0.3346 0.3614 2.3898 2.0514 2.0889 1.0334 -2.648 -1.23 0.5639 2.3178 0.3159 2.0637 2.3195 0.5556 1.3012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03421D2300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 69.9483 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 537.81 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1148.151 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 296.4 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 4 15 17 6 14 16 10 12 7 5 13 11 3 9 8 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 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 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 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 4 0 0 0 0 0 1 2