53301974 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 9 8 8 7 7 7 7 6 6 6 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 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 10 12 13 13 13 14 15 15 16 16 17 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 29 29 29 30 30 30 31 28 17 29 18 30 8 12 13 6 11 14 22 31 9 15 11 16 11 12 14 32 19 33 34 20 17 35 18 36 18 21 22 23 24 25 37 38 26 39 27 40 31 41 28 42 28 43 44 45 46 47 48 49 50 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 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 -7.6535 5.0626 4.2275 0.4435 -0.9675 -2.3976 3.3424 1.4318 1.0415 -1.3485 -0.3824 -0.8971 0.8758 -2.6114 2.806 1.968 3.7381 3.3207 1.4584 -3.9306 0.7077 2.7592 -4.9564 -4.1624 1.273 -6.2141 -5.4201 -6.446 5.804 4.5454 2.582 -1.5541 1.5668 0.025 3.1975 1.6477 -0.3207 3.3932 -4.7943 -3.4095 0.706 -7.0128 -5.6049 6.8403 5.4004 5.7882 4.9745 3.6533 5.2852 3.0688 0.9881 -0.862 -3.2233 0.6686 -2.7495 -2.4821 4.1367 -0.2925 -1.5125 -0.7232 -1.7327 0.4006 1.9213 -1.3234 -0.1068 -2.4915 -1.085 -2.2717 2.8424 -0.7193 3.255 3.3074 -0.9921 0.1303 4.108 -0.4156 0.707 0.434 -0.2185 -4.2141 4.5164 1.2121 1.7423 2.4402 0.7695 -3.4185 2.9323 3.0418 -1.6475 0.3259 4.4445 -0.6267 1.3595 -0.1172 0.78 -0.8171 -3.7507 -4.7899 -4.8941 5.1821 0.4018 0.6461 -0.545 0.9032 -0.8751 -0.8852 -0.3063 0.553 -0.0574 0.1057 -0.3038 0.6568 1.5169 -0.3059 0.7764 -0.4257 0.4103 -0.1882 0.481 -0.1205 -0.6143 0.588 -1.0255 0.9612 -1.5558 -0.8486 1.138 0.2331 -0.3878 0.431 -1.3577 0.9413 2.3504 1.9805 1.2762 -0.8934 -0.7461 1.4279 -1.8772 1.7166 -2.4162 -1.5536 1.9863 -0.0543 -0.5842 -1.304 1.325 0.6971 0.0001 -2.0628 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032D52D600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 138.4563 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 57.166 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 15810833382277308299 10411042 1 18194964037534088530 10483366 6 18263939877058362228 10675989 125 18338802350659544496 10688039 33 18191868929354712902 10721379 63 18340499944830045476 10763959 59 18335412436236032885 10937287 8 17761495089765171636 11578080 2 16444493353750539528 12166972 35 18342738482069187187 12422481 6 18046875394840076880 12788726 201 17827636950816695434 13004483 165 18267579109763340090 13590594 115 18264775363602121729 14020679 6 18041283252593521619 14117953 113 18413673505031951310 14790565 3 17834677475914237504 15064981 194 18200880673581541663 15081414 286 18411418375954252358 15163728 17 17828213421047375269 15439362 3 18337111288300013112 15475509 8 18201173056825657486 15664445 248 18341628022796666390 16628084 112 17979074886392042134 1813 80 18336260150636054618 18785283 64 18262802998249038161 20612939 158 18339640139743150905 20642791 178 18193553604823114048 20642791 239 18265075655030853798 20739085 24 18271530784101282490 21033648 29 17023168449969192837 21298829 104 18268146651184851080 21641784 216 18120392977321138270 23366157 5 18264199373853786906 23558518 356 17975403930229868691 23559900 14 18272641368851021579 24771293 8 18201141248651148416 24771750 20 17972613344291037644 249057 25 17917996071366369233 3103668 31 17831019022708273077 3178227 256 18339654360760027451 335352 9 18272649051893321190 350125 39 18413388718361616137 4409770 3 17543343856894063964 46194498 28 18260822726748185565 474 4 18189890010499123833 5081480 168 18408601465744854109 513532 50 17560526212975353124 57724786 102 18335420205863623401 70251023 43 18121501254956871698 9981440 41 17689428708318537064 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.03 13.4 5.52 1.16 21.08 4.47 0.03 -3.23 -0.29 -9.82 1.96 0.21 0.65 -1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1336.016 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 25 22 15 2 26 9 20 17 29 18 19 10 30 5 16 6 21 12 14 27 24 11 23 28 13 7 3 8 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.19 10 0.03 11 0.35 12 -0.05 13 0.51 14 0.35 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.14 2 -0.36 20 0.09 21 -0.15 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 29 0.28 3 -0.36 30 0.28 31 0.16 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.45 50 0.15 6 -0.45 7 -0.62 8 0.1 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 5 6 10 11 14 rings 6 20 23 24 26 27 28 rings 6 4 8 9 10 11 12 rings 6 7 19 21 22 25 31 rings 6 8 9 15 16 17 18 rings 31 0 0 0 0 0 0 0 1 1