59459452 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 16 8 8 7 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 2 3 4 4 5 5 5 5 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 6 10 14 29 14 6 12 6 7 8 9 15 22 23 16 17 18 19 20 21 11 12 13 24 25 26 14 27 28 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 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 -0.5672 4.9438 4.6769 -1.5958 -3.285 -1.879 -3.3862 -4.2923 -3.7125 0.4793 1.9199 -0.2434 2.7376 4.204 -4.4142 -5.3094 -4.3154 -4.0332 -4.7524 -3.0971 -3.6393 -3.0649 -2.7535 2.062 2.3332 0.1688 2.6342 2.3786 5.8913 -0.666 -1.1187 0.32 1.383 -0.4148 0.2071 -1.7649 0.5491 -0.6686 0.6252 0.5578 1.6211 -0.3148 -0.3155 -2.1452 0.1412 1.5169 0.737 -1.0124 -1.4322 0.2481 -1.6583 -2.5329 0.1934 1.5757 2.5502 0.065 -1.3496 -1.1184 0.6518 -0.8734 0.8642 -0.5426 -0.0003 -0.0277 -0.746 -0.6638 1.4616 0.2283 0.5408 -0.3946 -0.4289 -0.0695 -0.7478 -0.6406 -0.149 -1.7125 1.5126 1.9501 2.0587 -1.7887 -0.2876 1.5673 0.5357 -0.7652 -1.4516 -0.3993 -0.6194 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038B477C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.1164 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 18410014325274912401 11046707 91 18341328972207189831 11132069 177 18341891909064706190 11401426 45 18335132103066215537 11543360 7 14418137356547020282 12032990 46 18261397779586851649 12251169 10 12175615187669981104 13760787 19 16225760818351614825 14252887 29 17988649584122362558 14911166 2 18040146327879591101 14993402 34 16660364783504380702 17834074 16 18343864407324015662 18186145 218 16370721577813417405 19141452 34 18202003248440028599 200 152 17632852027762561853 20279233 1 18273496767005428063 20281407 28 18413106164735755608 20281475 54 18272938253653048532 20325693 3 16805323297489513419 20374829 77 18409443678835126614 20432913 95 17989489619305910570 20645476 183 16153708751725840755 20645477 70 18341607144158715398 20871999 31 17894629227575543125 21119208 17 16443063898160269598 22485316 2 18342735217429850758 23402539 116 18040990744003530126 23557571 272 18262803939200707300 23559900 14 18260547840567616424 26918003 58 17346878940392837122 42 15 16343989095899065200 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 275.24 9.74 1.39 1.02 8.25 0.07 0.17 -2.97 -0.72 -0.71 -0.29 -0.39 -0.2 0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 539.826 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 167.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 5 17 23 7 6 25 16 14 29 3 24 11 15 22 26 2 18 9 19 27 20 28 21 10 8 13 12 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 13 1 -0.08 10 -0.14 11 0.18 12 0.08 13 0.06 14 0.66 2 -0.65 26 0.15 29 0.5 3 -0.57 4 -0.57 5 0.18 6 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 14 anion 4 5 7 8 9 hydrophobe 5 1 4 6 10 12 rings 14 0 0 0 0 0 0 0 1 1