213053 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 17 16 9 8 8 8 7 7 7 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 2 2 2 2 3 4 4 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 18 19 20 20 21 21 22 23 23 25 25 25 17 5 6 9 13 22 24 25 10 11 16 16 17 34 35 12 17 14 15 20 21 18 19 18 26 19 27 28 29 30 22 31 23 32 24 24 33 36 37 38 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 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 -4.1314 4.6689 -2.681 -2.944 4.3272 5.5186 -0.3506 -1.6733 5.35 -1.6293 0.8321 -1.9684 3.1881 1.9833 0.8436 -0.4277 -2.427 3.1663 2.0267 -2.1653 -2.0995 -2.4932 -2.4275 -2.6244 -1.8621 1.9994 0.0647 0.4339 4.0595 2.0334 -2.0847 -1.9489 -2.5283 5.3657 6.178 -1.2711 -1.2253 -2.2784 2.8773 -0.9468 -2.5441 -3.7117 -2.3621 -0.4232 2.1871 3.9683 -0.5222 1.7058 1.4487 0.3086 -0.0221 2.016 0.1554 3.5481 2.8265 1.2774 -0.5832 -0.4597 -0.2741 -1.8109 -1.625 -2.3935 -4.6408 3.0176 -0.2955 4.1964 1.7345 -1.5778 -0.0188 0.311 -2.0726 -1.2398 0.0859 -4.5843 -4.4475 -5.648 -0.0051 -0.0598 1.9962 -0.4823 -0.0393 -1.1201 0.0458 0.1463 1.4487 -0.0271 0.021 -0.144 -0.0282 -0.5099 0.5276 0.1489 0.0375 -0.5347 0.5029 1.0034 -1.4045 0.8904 -1.5177 -0.3704 -0.5255 -0.9303 1.1067 0.2422 -0.9513 0.9406 1.9948 -2.3087 -2.5027 2.1836 1.4436 0.3942 -1.3946 -0.6132 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003403D00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.5995 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18341032057556449215 10616163 171 18411704249241159782 107951 10 17824557270233751843 11014199 57 18196373847416172286 11578080 2 17559945683805205529 12363563 72 18267018534541497230 12553582 1 18194970870335984718 12788726 201 18335692811236638867 13004483 165 18339360893833303067 13140716 1 18411138056176434664 138480 1 16394089107527886471 13911987 19 17179691870666053172 14251757 5 18338525140304926692 14659021 117 18338498829477865274 14790565 3 17979641126042251720 14844126 61 18409440371699915770 14866123 147 18413106139773307207 15042514 8 18410859837227759937 15131766 46 16010755752083704212 15422964 175 17908410699923866453 19591789 44 17618222802047858748 19930381 70 17617937371475145507 20028762 73 18273495664111540557 20775438 99 17191459862841299959 20775530 9 18119244219082076062 21133410 171 17473764832955278606 21133410 221 14081995318861057714 21133410 52 16760827440988376270 21452121 199 18192137420666536480 22849339 104 18269012911279557270 23379529 103 18199199545519134086 23559900 14 18341888564150813768 23598288 3 18263380186272467813 23728640 28 18339078168762561993 3383291 50 18340481184565838323 463206 1 18046626990863651082 5309563 4 18051415363870551918 532947 4 17404866947218082271 5364581 5 18198881739751670632 5385378 56 17259909516209539945 613672 6 18124573526140382574 70251023 43 18049156975988289763 9709674 26 18270680857866150958 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 480.38 8.66 5.27 1.15 13.69 1.81 -0.12 2.8 -0.01 -6.64 0.25 -0.24 0.66 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1033.489 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 14 10 13 11 8 3 6 12 1 9 7 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.12 10 -0.2 11 -0.02 12 0.05 13 -0.01 14 -0.15 15 -0.15 16 0.04 17 0.35 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 0.19 23 -0.15 24 0.08 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.15 31 0.15 32 0.15 33 0.15 34 0.42 35 0.42 4 -0.36 5 -0.65 6 -0.65 7 0.33 8 -0.57 9 -0.98 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 3 7 8 16 cation 5 7 8 10 16 17 rings 6 11 13 14 15 18 19 rings 6 12 20 21 22 23 24 rings 25 0 0 0 0 0 0 0 1 1