23098765 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 16 8 8 8 8 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 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 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 27 28 28 29 29 30 30 31 31 32 32 32 33 34 34 34 13 14 12 26 32 23 34 35 9 12 13 13 25 35 59 60 10 36 37 11 38 39 16 17 14 15 18 40 20 41 21 42 19 22 23 43 24 44 24 45 27 46 26 47 28 29 27 48 30 49 31 50 33 51 33 52 35 53 54 55 56 57 58 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 14 1 12 15 40 18 2 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 2.7507 -0.1085 -5.363 -4.0089 -7.972 2.2392 4.5566 -8.4115 2.4317 2.5429 1.3262 0.9686 3.304 1.0982 0.0534 1.266 0.2617 -1.3665 -2.0289 0.1414 -0.8629 -2.0467 -3.3717 -0.9232 5.4457 -4.052 -3.3895 5.8992 5.872 6.7791 6.7517 -6.1572 7.2054 -3.2427 -7.5886 1.5863 3.342 3.4301 2.7066 0.2089 2.0899 0.296 -1.4502 0.0957 -1.6919 -1.5413 -1.7977 -3.8719 5.5745 5.526 7.1325 7.0838 -5.8284 -6.1259 7.8905 -3.9018 -2.4073 -2.9201 -9.4009 -8.0676 -1.5174 0.4819 -0.55 0.6185 -0.568 0.4542 -0.01 -2.3916 1.5771 2.9107 3.2258 0.0209 -0.2325 -1.1333 -1.7714 2.8093 3.9339 -1.4496 -0.5576 3.1006 4.2253 -2.0372 -0.2528 3.8085 -0.8657 -0.8405 -1.7328 -0.5338 -2.0475 -1.3833 -2.8972 -1.5701 -2.5651 1.1756 -1.4348 1.6067 1.4117 2.9094 3.7158 -2.611 2.2616 4.2616 -0.1322 2.7774 4.7765 -2.7294 4.0394 -2.1899 0.3857 -2.3146 -1.1245 -3.8173 -2.5751 -1.4609 -3.2266 1.8559 1.7736 0.4046 -2.4207 -3.0969 0.3571 -1.2044 -0.3079 1.8187 0.3327 -1.2192 -0.882 -1.0003 -2.1254 -1.3904 -0.5554 -0.8513 -0.6831 0.0746 0.6043 0.7745 -1.1133 0.3683 1.2115 1.5464 -0.3412 -0.6983 0.988 0.9886 -0.2072 -0.0786 -0.9216 1.0696 -0.8132 1.74 -0.1426 -0.9102 1.134 2.885 -0.4474 -2.8232 -2.7126 -0.7438 -2.1177 1.2789 1.2243 -2.1488 2.0254 2.5823 -0.7755 -1.3675 1.5895 -1.7804 1.5498 -1.8085 2.7338 -0.6146 -0.6148 -1.9999 1.656 3.4342 2.5149 3.593 -0.7778 -1.6443 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0160758D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.8379 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.685 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 12757149087246351338 10930396 42 18267276847566638058 11456790 92 18335148587994723585 11720765 8 18263362645410539324 12156800 1 17974536179421841600 12166972 35 18412261761734127865 12422481 6 18129676179674823776 12633046 712 17679327366271850915 13782708 43 17023765539890312883 14068700 675 18335983090923004660 15975801 100 16445016506869884573 19301679 30 18265328418199332358 21344244 181 11314300599890836008 21779490 27 17274812594050317559 23559900 14 18269829990601678259 249057 25 18343033202598360043 249057 3 18411132580594389671 25019877 29 16774078466577592887 3504750 166 18195797484770755750 392239 28 18271812259790221648 4066623 53 18334570269926358293 4112364 45 14620222113543890722 508180 173 18045189766204596733 5758199 1 9511458931208694815 6004065 56 18410292540335275614 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 685.71 18.22 4.73 1.78 10.96 6.26 -0.67 -22.88 -0.81 -1.05 0.42 0.07 0.8 -2.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1475.393 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 378.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 50 52 3 25 29 20 18 19 39 64 53 74 69 67 65 54 30 36 24 58 45 31 23 61 55 49 46 56 62 22 43 7 32 33 48 51 8 76 44 26 71 14 16 13 68 12 34 35 41 9 10 75 47 38 63 70 11 1 73 37 40 66 15 59 60 42 57 72 27 4 5 21 6 28 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.24 10 0.14 11 -0.14 12 0.62 13 0.65 14 0.12 15 -0.18 16 -0.15 17 -0.15 18 0.03 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.18 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.34 33 -0.15 34 0.28 35 0.57 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 55 0.15 59 0.37 6 -0.42 60 0.37 7 -0.63 8 -0.8 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 12 13 14 rings 6 11 16 17 20 21 24 rings 6 18 19 22 23 26 27 rings 6 25 28 29 30 31 33 rings 35 0 0 0 1 1 0 0 1 2