4059 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 8 8 8 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 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 5 6 4 26 7 27 5 7 14 15 16 8 9 17 18 10 11 12 19 13 20 21 22 23 13 24 25 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 4 2 5 7 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 -0.4414 -2.5118 -4.6202 -2.6193 -1.2184 0.9127 -3.3327 1.671 1.5192 3.0493 1.0317 2.8975 3.6625 -3.2118 -0.7784 -1.2757 -2.7994 -3.4627 0.969 3.6599 1.7649 0.2996 0.5281 3.3766 4.7359 -1.9583 -4.4899 -0.0462 0.3971 0.3924 -0.6421 -1.1295 -0.1205 -0.0706 1.0375 -1.372 0.9431 2.3859 -1.4663 -0.3089 -1.4473 -1.5293 -1.9212 0.7839 -0.8302 -2.2979 1.835 3.1915 2.4893 2.5321 -2.4405 -0.3825 1.1028 1.0617 0.4165 -1.4114 0.3894 -0.4356 -0.0835 0.2264 0.7827 0.0844 0.1774 -0.1082 0.1351 -0.0152 -0.158 -0.8821 -1.0068 0.6723 1.2119 1.5592 0.3131 -0.221 0.0215 -0.6727 1.0964 -0.0472 -0.3063 -1.0349 -0.304 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000FDB00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.299 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.459 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18408599249747190650 10980938 120 18410007762812868894 11031198 65 18260274083114302430 11471102 20 18410009944281617903 12932764 1 17749659762136104555 14144814 61 18342458144668057099 15442244 35 18269841904270829328 15775835 57 18410578430511265439 16945 1 18411414033947725938 17844478 74 17821730524649068757 18186145 218 18409727365561895086 20339313 130 18341619195958319042 20606313 2 18410856572841241554 20645477 70 18411699846441161199 20871998 22 18127415553724600094 23402655 69 18413387622754299189 25 1 18334858337698433898 74978 22 18200591518127197623 84936 182 17700412760877295224 9939556 21 18129941307562725295 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 249.93 6.94 1.72 0.81 5.44 0.67 0.13 -0.19 -0.14 -1.22 -0.04 0.5 0.04 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 506.621 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 146.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 5 87 11 84 1 85 91 76 51 31 82 38 93 40 34 95 54 53 89 45 86 15 79 69 71 94 27 83 16 97 78 57 12 65 44 47 67 13 92 61 30 29 18 2 66 10 81 98 77 52 6 43 96 25 28 88 55 22 3 90 26 68 59 19 64 60 49 4 14 42 70 62 23 80 73 74 36 50 24 72 33 48 8 32 63 20 7 56 46 21 39 37 75 9 41 58 35 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.36 10 -0.15 11 0.14 12 -0.15 13 -0.15 19 0.15 2 -0.68 20 0.15 24 0.15 25 0.15 26 0.4 27 0.4 3 -0.68 4 0.28 5 0.28 6 0.08 7 0.28 8 -0.14 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 6 6 8 9 10 12 13 rings 13 1 0 1 0 0 0 0 1 1