4505673 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 16 8 8 8 7 7 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 4 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 2 3 5 7 26 13 13 18 9 10 11 12 15 11 27 12 28 29 30 14 16 17 31 32 33 19 34 20 35 22 23 21 36 21 37 38 24 39 25 40 26 41 26 42 2 2 1 1 2 2 1 2 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 5 -1 1 13 6 14 3 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 1.2427 1.3574 0.7 -4.1776 0.4843 -1.5614 2.8982 5.4806 3.2322 3.819 4.5356 5.1224 -0.773 -1.4042 6.8745 -2.4227 -0.943 -2.1972 -3.0124 -1.5327 -2.5674 -3.09 -2.0499 -3.7345 -2.6952 -3.5857 2.5089 3.5587 4.8027 5.8499 6.8957 7.4929 7.3225 -2.7767 -0.1437 -3.8165 -1.1874 -3.0264 -3.2049 -1.4094 -4.3866 -2.5793 0.7555 0.7696 1.9012 3.7234 -0.5947 0.0372 0.5313 0.182 0.9994 -0.1065 0.8231 -0.2828 -0.8201 -2.0788 -0.0054 -2.6392 -2.6303 0.9289 -3.8158 -3.8068 -4.3996 1.9322 0.9787 2.8413 1.8887 2.8877 1.4936 -0.484 1.1897 -0.784 -0.1066 0.8515 -0.915 -2.2062 -2.1784 -4.2787 -4.2607 -5.3157 1.9055 0.2965 3.5727 1.9236 0.9153 2.3623 0.2077 -1.5704 0.4078 1.3758 0.3246 -0.5958 -0.9322 1.1341 -1.3968 0.6696 0.6445 0.1498 -1.0919 0.8863 -1.0235 0.6848 0.424 -1.4858 -0.762 1.3067 -0.7891 0.5723 -1.5215 -0.8965 -1.5731 2.1179 -2.3844 1.3027 -2.1823 -0.807 -0.6775 1.8167 -1.6028 0.9886 -2.4102 -1.1219 2.3846 -1.3321 1.0362 -2.5992 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044C04900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.6971 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18269288893383830497 105312 117 18339083687811433172 10721379 63 17334494900585451757 11101153 10 17829618601872813092 11796584 16 18271534105292631190 11809386 21 18336261340791005666 11991303 11 18334573517184936007 12160290 23 18266435746582301459 12643181 29 18270405976308565054 12714826 92 18200037377246808666 12788726 201 18189601886808018499 13004483 165 18051977210254423639 13149001 5 18059276751676135441 13257819 37 18337102385496810583 13540713 4 17916293008932062384 13690498 29 18269284632849813766 13757389 114 18335430027868540580 14251751 93 18335987536229856818 14251757 5 18411703171125597732 14347332 77 18265897037345540902 14713325 29 18409175436526359763 15163728 17 18120659020101149837 15230672 131 18265625282481734462 15439362 3 17978510836872998142 15664445 248 17257088701847637461 15775530 1 17629462353520726520 15842332 3 17532348964207792282 16752209 62 18341036514899253506 17539 30 18339634672197042215 17980427 23 17023477339527546853 1813 80 17762898066902809603 19958102 18 18413386518821383263 21033650 10 17273983428522212720 21120745 212 18047208615408065837 22393880 68 18409731794569599248 22907989 373 18339922744032354309 22956985 138 9975184690769317919 3027735 51 18201433718249187111 3057174 1 18124021339754352431 340366 18 18190182283108239918 3610482 184 17531830012384479068 38695281 34 18119805816035915965 4015057 19 16773784905816222584 4058900 60 18050570634287632337 44062 13 18411705400471847014 4409770 3 18413107286292367311 484985 159 17702407129231212994 508706 21 18343312478341410470 57262259 84 18196083559424662975 59025328 239 16692977621519514199 59755656 520 18200883872229663121 6669772 16 18127697028258232087 6691757 9 18200864072810360698 6786 2 18266178323422734199 70251023 43 18049163572657000170 7399639 24 17410198934742735376 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.35 10.89 4.97 1.65 21.15 3.86 -0.05 -3.4 3.04 -10.98 1.9 -0.1 -0.43 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1101.411 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 6 8 3 2 7 5 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 1.5 10 -0.15 11 -0.15 12 -0.15 13 0.57 14 0.09 15 0.14 16 -0.15 17 -0.15 18 0.42 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.14 23 -0.14 24 -0.14 25 -0.14 26 0.54 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 34 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 5 -0.64 6 -0.66 7 -0.01 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 14 16 17 19 20 21 rings 6 18 22 23 24 25 26 rings 6 7 8 9 10 11 12 rings 26 0 0 0 1 0 1 0 1 1