14971710 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 8 8 7 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 5 5 6 6 7 7 9 9 9 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 20 20 21 21 22 22 23 23 23 24 24 24 25 26 27 27 28 28 29 29 30 30 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 41 42 19 65 19 4 13 16 10 7 40 8 40 8 72 10 12 13 11 14 43 44 15 45 46 19 17 47 48 20 21 18 22 23 49 50 27 28 25 51 26 52 30 53 54 55 56 25 26 29 57 58 33 34 31 59 32 35 31 60 61 36 40 37 62 38 63 39 64 42 66 41 67 41 68 42 69 70 71 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 -0.9443 -0.213 -2.4478 -2.7397 3.63 3.0815 2.5059 2.1428 -1.1205 -1.9728 -2.1453 -0.0821 -1.458 -3.1613 1.2613 -3.0886 -3.3468 -3.6268 -0.8212 1.8137 1.945 -3.191 -4.3838 3.7337 3.0498 3.1813 -3.5375 -4.2673 5.0157 -3.8314 -4.3695 5.1189 -4.5457 -2.4432 6.1671 6.3735 -4.4599 -2.3574 7.4216 3.9543 -3.3658 7.5247 -1.1771 -2.4687 -0.1217 -0.2101 -4.1255 -2.8299 -2.3923 -3.6623 1.2933 1.5628 -2.8577 -4.0848 -4.4992 -5.3591 3.4661 3.7061 -4.6936 -3.9259 -4.8715 -5.4066 -1.6474 6.1074 -0.5046 6.4768 -5.2446 -1.5048 8.3182 -3.2985 8.5017 1.961 -0.6033 1.2487 0.1885 -0.6877 1.8109 2.0118 2.5074 2.652 -1.667 -1.8156 -2.9132 -2.5998 -0.4152 -3.9652 -2.0317 1.4015 -5.0533 2.1083 0.1712 -2.3735 -1.1667 1.9147 -6.0783 -0.9861 -1.8508 -0.644 1.6058 3.3282 -0.4441 3.1347 3.8413 0.7575 0.7867 1.9413 -1.1553 1.2477 0.3033 1.4578 -0.6648 1.5211 0.6388 0.5366 -3.3904 -2.4749 -2.7384 -3.6007 -3.4822 -4.4181 -5.5601 -4.6018 -3.0472 -0.9252 1.3793 -6.5711 -6.8475 -5.607 -2.1275 0.0199 3.8935 3.527 4.7893 0.5165 2.577 -2.0939 -0.1915 2.184 -0.335 1.7179 -1.2183 0.2617 0.9186 2.901 -3.9271 -2.8503 -0.9934 -0.017 2.3158 0.1281 2.0963 0.8144 -1.108 -0.0413 0.9658 -1.5816 -1.6566 0.5102 -1.1687 -1.174 1.5678 -0.0985 -2.8053 0.0656 -2.0235 -2.467 1.137 -0.4094 0.4451 -1.6437 1.2598 -0.3162 -0.0154 -2.6846 -1.6093 0.6855 1.7681 2.0572 -0.3536 1.0482 3.0738 3.3628 0.0091 1.0532 3.871 0.7099 1.156 1.9185 -2.6678 -1.1521 0.3063 -0.4328 1.7512 2.5156 0.7405 -3.0089 -3.3488 0.2064 1.9071 0.9787 1.411 -2.3267 0.5095 -3.693 -1.7794 1.1609 1.6759 -0.8999 -4.7013 1.5919 3.4692 3.9832 -0.2544 4.8873 0.9914 2.8559 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E4733E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 138.9418 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.959 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12373685 5 11383566525711031766 14068700 675 17824544307896455935 14705955 166 18262793107277362434 14747282 140 15244524059738960672 15513586 35 18053666055862223484 16112460 7 17631737046042673680 16114785 44 18334289826337553063 19315092 285 14926798979677281361 21033648 29 18190191078900510725 21133410 62 18270116803874422505 22122407 14 17839743664786517049 4144715 1 18411705370476206274 469060 322 17749386026542911178 508706 21 18336530690610263852 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 822.72 14.35 5.48 3.56 26.6 7.4 -0.34 -3.91 -5.72 -10.58 -0.87 -4.37 -1.93 3.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1831.271 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 440.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 5 75 8 54 37 13 22 38 71 63 18 36 70 76 62 73 32 74 68 65 46 53 27 66 25 44 57 45 10 30 77 15 51 24 50 21 60 64 48 43 29 20 6 26 16 72 34 2 52 33 59 47 61 19 12 69 14 42 17 4 9 23 28 39 3 31 56 49 7 41 67 11 35 58 40 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 54 1 -0.65 10 0.11 11 0.18 12 0.32 13 -0.24 15 -0.14 16 -0.02 19 0.81 2 -0.57 20 -0.15 21 -0.15 22 -0.15 25 -0.15 26 -0.15 28 -0.15 3 0.59 30 -0.15 31 -0.15 32 0.05 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.71 40 0.46 41 -0.15 42 -0.15 5 -0.71 51 0.15 52 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.23 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.5 66 0.15 67 0.15 68 0.15 69 0.15 7 0.57 70 0.15 71 0.15 72 0.27 8 -0.42 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 4 acceptor 3 1 2 19 anion 3 5 6 40 cation 5 3 4 9 10 13 rings 5 5 6 7 8 40 rings 6 15 20 21 24 25 26 rings 6 16 18 22 28 30 31 rings 6 27 33 34 37 38 41 rings 6 29 32 35 36 39 42 rings 42 0 0 0 0 0 0 0 1 2