72147 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 17 17 16 8 8 8 8 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 2 3 3 4 4 5 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 12 13 13 14 16 16 17 17 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 27 29 22 28 12 22 10 35 15 18 15 44 14 9 11 12 30 10 31 32 13 33 14 15 17 19 20 16 18 23 21 34 24 25 36 26 37 22 38 27 39 29 40 28 41 28 42 29 43 45 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 8 9 11 12 30 3 1 10 4 9 13 33 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 43 44 45 5.6936 -4.8189 2.8952 -1.1189 0.9035 2.2349 -0.8274 1.0286 0.605 -0.8736 0.7185 2.4816 -1.8663 -0.3066 1.2592 -0.669 3.502 -0.0411 -3.1 -1.5242 4.7105 4.5229 -1.6267 -0.3657 -4.0169 -2.4411 -1.9506 -3.6875 -1.3209 0.4473 1.2082 0.8599 -1.0601 3.4372 -0.5161 -3.3659 -0.5797 5.6663 -2.1283 0.1207 -4.9844 -2.1737 -2.6943 2.4504 -1.5745 -1.7779 -3.1684 -1.21 -2.1074 2.8787 1.1922 0.3459 -0.8364 -1.5276 -1.3495 0.6327 -1.1317 -1.8066 1.1011 1.537 2.5228 -1.343 3.341 -1.1818 -2.8427 -1.5869 -1.5437 3.0495 4.6967 -1.6047 -3.2656 4.405 -2.6464 5.2278 -1.3086 -1.1596 -2.5962 -0.2976 -1.3345 -1.7769 -0.3703 -3.3716 -1.7837 2.4243 5.3443 -1.113 -4.0829 4.8202 2.0147 6.2826 -2.5229 -2.1333 -1.708 3.1963 1.2197 2.1145 -1.4424 0.2887 1.6092 2.0085 0.3485 -0.0715 0.9654 -0.6308 1.1943 -0.5842 0.7848 0.3459 0.8833 0.1114 0.0706 -1.2934 -1.4553 0.4147 -0.079 -0.8509 -1.3858 -0.9463 -0.452 -0.5086 2.4506 1.5717 2.2553 1.8644 3.8842 1.5543 0.1718 0.5399 -2.1886 1.1392 -0.1418 -1.5158 -2.0599 2.5875 -0.3997 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000119D300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.2234 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11069576 57 17339266136783956431 11477941 20 17978550596039392540 12160290 23 17977134299944281538 12788726 201 18261120625511115186 12977781 61 17628339495152835982 13134695 92 18264210390312863535 133893 2 17693967457868924475 13681431 1 18049741885840008922 13899415 180 18339913921964215470 14114206 34 18040151808120892503 14556957 393 18044973192789815630 14955137 171 18264227918823589019 15420108 30 16754346931337385856 15463212 79 17679873609145556940 15775530 1 18200016379542231920 1813 80 18271529796501657574 21033648 29 14498280849786292095 21033650 10 18117012004846657902 21304303 282 17823141133811891962 21344244 181 17481429274934075671 21860390 5 17903901598237544727 22620623 9 18340212869205372966 23419403 2 17559650954390172394 23559900 14 17763171845361020347 23929065 36 18265596737901199098 24893989 43 16904612470296119397 26353 1 18267041585762609974 340366 18 18272094954579971743 3552219 110 15004238661769592938 4066623 53 18189878950573299973 437795 70 18341041948591636911 4409770 3 18125164835736128542 484985 159 17342399392846594750 5080951 261 18127976296028031578 5081480 168 18265626566096050863 5171179 24 18270953639491983656 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 580.92 7.76 6.69 2.29 9.05 9.01 0.43 -9.06 -5.71 -8.49 -1.85 0.47 -1.22 0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1248.228 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 63 51 65 27 70 76 60 42 19 77 41 31 59 69 74 39 18 62 67 52 80 57 78 43 44 54 22 13 38 10 40 68 48 58 64 26 25 12 45 30 75 73 72 34 56 9 28 79 14 71 35 21 8 53 61 24 5 55 2 66 36 49 37 46 32 23 15 17 6 33 47 20 3 11 29 7 4 50 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.12 10 0.42 11 -0.12 12 -0.14 13 -0.14 14 0.47 15 0.15 16 0.09 17 -0.15 18 0.08 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.18 29 -0.15 3 -0.08 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 45 0.15 5 -0.16 6 -0.53 7 -0.57 8 0.32 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 9 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 5 3 12 17 21 22 rings 6 13 19 20 25 26 28 rings 6 16 18 23 24 27 29 rings 6 5 11 14 15 16 18 rings 29 2 0 2 0 0 0 0 1 3