51359969 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 9 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 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 21 22 22 23 23 24 25 26 26 26 21 13 25 20 26 20 7 10 11 9 10 8 9 12 27 28 13 14 15 29 17 18 19 16 30 16 20 31 21 32 22 33 23 34 24 24 35 25 36 37 38 39 40 41 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 -0.9829 -3.2888 5.5471 4.3513 0.9814 -0.1133 -0.3301 -0.8264 -0.9792 1.0638 2.0738 -1.5535 -2.4155 2.3482 3.2789 3.4117 -0.9222 -2.8517 -3.0634 4.4292 -1.5891 -3.5186 -4.4218 -2.8873 -4.5074 6.7659 -0.029 -1.494 1.9145 2.4531 4.3816 0.0903 -3.3554 -2.624 -4.529 -5.2368 -3.4062 -5.3186 7.5811 6.9621 6.7142 3.9448 -1.2564 -0.2176 1.7472 -0.7658 -2.4501 -0.654 0.4097 -1.6976 -1.8774 0.0322 1.5422 -1.9895 -2.1969 -0.2796 -1.4325 2.2387 1.8836 -3.0341 0.5536 3.2766 2.9213 -2.9367 3.618 -1.8394 0.46 0.8561 -0.0438 0.8783 -3.0514 -1.6747 1.997 1.3547 -3.7794 3.1877 -3.5848 4.4261 -1.3664 -0.267 1.2533 0.869 1.9444 -0.7805 -0.3194 -0.5835 -0.1562 0.8281 -0.5408 -1.4371 0.0758 0.6786 -0.4901 -0.7274 -0.0411 1.2091 0.0165 0.8933 0.3031 -1.107 0.5766 -0.3309 0.9543 -0.4558 0.1916 0.5747 -0.6336 -0.6425 -2.0413 -2.1818 -1.1462 1.8684 1.3148 0.6108 -1.9114 1.2252 -0.7518 0.4796 1.0817 -1.1673 -0.5981 0.0851 -1.6561 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FB0E100000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.941 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18408042931650438102 1100329 8 17975686195548750282 11578080 2 16986625007887577231 11582403 64 15072809442342228701 11646440 116 18118132582914487691 12107183 9 17829598475534471946 12107698 1 18341333405193714556 12390115 104 18335431132112211966 12516196 113 18267583700904206671 12788726 201 18408879654950419339 12954195 1 18411428293471614782 13540713 5 18114733825238345722 13631057 29 18335416910858524326 13899415 154 18193286418823133131 14713325 29 18200886088575212406 14787075 74 18191303990483124855 14955137 171 18049736409783892259 15131766 46 15839564098009759384 17138139 8 17765104512573714357 17980427 23 17559135352879018747 18603816 31 12469458640108420448 20510252 161 18335979843563666790 21049683 271 17899981831322641487 21236236 1 18408323285334801006 21641784 216 18114192972289782564 21756936 100 18199746960348673556 23352939 185 18128543858279859235 23557571 272 18341617022873776558 23558518 356 18260841358052779050 23559900 14 18116705399419562918 23598288 3 18341599391848865023 25147074 1 18040710321784833378 283562 15 18334294296559887307 350125 39 18334010605780439262 352729 6 18195795272534966127 392239 28 18338799017257955960 469060 322 18040439922832407609 474 4 17905605506221779104 5048184 11 18264490572789384516 5104073 3 18261379024277112330 5171179 24 17914883460737242449 532947 4 17619901095137004481 59755656 520 18264775350595673380 7808743 9 18338517422359790272 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 500.22 10.25 4.77 1.15 15.52 2.7 0.18 -0.65 -2.14 -6.98 1.97 -0.19 0.53 -1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1113.211 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 3 26 61 32 64 60 51 17 65 10 27 38 24 1 19 67 37 41 45 55 53 50 62 56 39 13 2 12 59 18 8 66 28 58 34 42 46 49 20 31 35 16 40 63 21 54 52 43 30 47 23 9 33 15 57 25 14 36 29 7 22 48 5 4 11 6 44 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.19 10 0.14 11 -0.18 12 -0.14 13 0.14 14 -0.11 15 0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 0.71 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 -0.01 26 0.28 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 0.33 6 -0.57 7 -0.33 8 0.32 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 4 acceptor 3 5 6 10 cation 5 2 13 19 23 25 rings 5 5 6 7 9 10 rings 6 12 17 18 21 22 24 rings 6 5 10 11 14 15 16 rings 26 0 0 0 0 0 0 0 1 1