741762 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 8 8 8 8 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 23 24 24 24 25 13 14 26 45 26 6 10 11 16 17 13 14 15 9 13 20 14 21 23 27 28 24 29 30 15 18 19 31 18 32 19 33 34 35 22 36 25 37 25 26 38 39 40 41 42 43 44 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 7 13 14 15 31 12 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 -2.3737 -0.0121 -7.081 -7.2638 5.5564 4.2707 -0.7544 -3.0357 -2.341 5.7852 6.6628 1.7471 -2.0979 -0.8894 0.4017 3.6436 3.6262 2.372 2.3545 -4.4164 -3.0019 -5.0991 5.5446 7.3549 -4.3993 -6.554 5.1428 6.8168 6.3352 7.389 0.4036 4.1356 4.0951 1.8942 1.8611 -4.9188 -2.4669 4.5096 6.1999 5.7385 6.6724 7.7287 8.2053 -4.9372 -8.0619 2.9066 -1.22 0.666 -1.5996 -0.5683 0.0114 1.0942 0.5944 -0.6197 -1.8431 0.0965 1.1492 1.727 -0.3847 1.756 0.3238 0.2724 0.8971 0.8457 0.639 -1.8327 -0.5807 -2.9784 1.0402 -1.8035 -0.5889 -1.9732 -1.8999 0.6533 -0.6428 2.8437 0.137 0.0252 1.1383 1.0423 1.5999 -2.7755 -2.9816 -2.899 -3.9416 1.8225 0.5066 1.5263 -2.7489 0.65 -0.0125 0.0065 -0.0027 0.0053 0.006 0.0029 -0.0039 -0.0021 0.0031 0.6567 -0.6535 -0.0029 -0.0067 0.0021 -0.0061 1.2091 -1.2063 1.2061 -1.2092 -0.0029 0.0081 0.0023 -0.3197 0.3111 0.0078 0.0015 1.5351 1.0246 -1.5389 -1.0127 -0.0091 2.1601 -2.1553 2.1518 -2.1573 -0.0073 0.0121 -0.6775 -1.1934 0.1628 0.6595 1.1912 -0.1774 0.0116 -0.0025 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B518200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 94.3793 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.817 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18335424561039602476 11315181 36 18060143167429159649 11524674 6 16774076284834491671 117089 54 16911738238111394838 11963148 33 18410849997305607127 12107183 9 17759519968187738392 12166972 35 17967253117668370997 12236239 1 17894348861154055572 12516196 113 18344144804659703824 12633257 1 16415476095052593788 12760667 363 18412825794140574981 13073987 5 18341892949106285392 13288520 33 18410856581768961693 13533116 47 18409448102936252088 13685833 64 18412826893377915744 13782708 43 17846491534917352727 13862211 1 18411699920267345255 14216079 64 18412543206746664439 14251764 18 18343304781464037868 14294032 229 17970627386185491181 14347332 77 18261952951233148132 15183329 4 18260555515278516142 15510800 12 17843688768842842902 16087824 20 18336545994650572925 17492 89 17835519697990441655 17857418 61 18411983559190434166 18681886 176 18261950846667888392 19141452 34 17703226338555529991 21130935 74 18272935981573729130 21150785 3 17312822697172221932 21267235 1 18336267933691729723 21781051 124 17895776091925068203 22224240 67 16128654167816351628 23522609 53 18123783969291298232 23559900 14 18339073899475840673 29717793 49 17822014203017803452 3004659 81 18040995176093528253 335352 9 18410290333575972061 350125 39 18411418392912289441 3633792 109 17530679909672537997 4073 2 18115591598842028514 4325135 7 18334577971583019076 4340502 62 14836130983182174949 46194498 28 17095243640066386430 465052 167 18337960085907142567 5104073 3 18131064884488360336 559249 180 18409165485730290845 59755656 215 18410293592739159983 6138700 20 18409167714892417347 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 506.61 19.27 2.29 0.88 0.12 0.62 0 7.2 -0.03 0.51 0.01 0.99 -0.1 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1105.643 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 276.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.57 10 0.37 11 0.37 12 0.03 13 0.47 14 0.47 15 -0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 25 -0.15 26 0.63 3 -0.65 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 44 0.15 45 0.5 5 -0.84 6 0.1 7 0.03 8 0.09 9 0.09 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 26 anion 5 7 8 9 13 14 rings 6 6 12 16 17 18 19 rings 6 8 9 20 21 22 25 rings 26 0 0 0 1 1 0 0 1 1