18771262 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 8 8 8 8 7 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 2 3 3 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 19 19 20 20 22 22 23 23 24 25 25 25 16 25 15 21 44 21 8 9 13 7 8 10 9 11 12 15 14 26 27 17 28 29 18 30 16 31 19 20 21 18 32 33 34 35 22 36 23 37 24 38 24 39 40 41 42 43 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -2.6175 -3.0436 -4.0515 -2.4505 -1.1055 0.8735 -0.0083 0.1822 -1.2146 2.2763 0.311 0.5075 -2.0738 3.1589 -2.4 -1.7572 0.0108 -0.4222 2.8759 4.2549 -2.9624 3.6887 5.0677 4.7845 -3.8846 2.459 2.5266 1.3648 -0.2574 1.499 -3.0402 0.5982 0.258 -1.0479 -0.1871 2.0503 4.4872 3.472 5.9214 5.4183 -4.5113 -3.8324 -4.3918 -4.4517 3.7235 -2.4992 -2.0963 -0.5394 0.4083 -0.4736 -1.5246 0.7101 -0.9583 -0.6203 -2.9685 2.0844 1.3818 -0.2077 -1.6443 2.6755 -3.6418 3.03 -0.6625 0.6267 -1.3426 -0.2827 1.0063 0.5515 3.2636 0.017 -1.6439 -3.1345 -3.4831 2.3636 1.0151 -3.1913 -4.7069 -3.5488 4.0793 -1.3331 0.9874 -0.6414 1.6555 0.8459 4.15 2.7611 2.6573 -1.9392 -0.1571 -0.5073 1.6901 2.2381 -0.4291 -1.009 -0.6576 -0.8628 -0.3059 -1.4509 -0.6675 -1.0563 -0.1806 -0.291 0.1196 -0.3661 -2.008 -0.8183 0.9969 -0.5108 1.4858 2.0651 0.5574 1.8453 0.2801 -2.3247 -1.7473 -0.4172 0.1174 -1.3958 0.1327 -2.815 -1.9594 -2.271 -0.9628 1.21 -1.5091 3.0671 0.3864 2.6767 0.4293 1.2533 -0.4796 2.5717 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011E6D3E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.4042 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.922 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18116131338449550881 10165383 225 17702402791609077590 10369192 42 16266853090441394864 10906281 52 18335988580165541757 11387372 6 16881037703808461330 11578080 2 17916881105718255681 11595378 159 18408604794660765674 12422481 6 18265922201764429969 12553582 1 18264499562008164366 12633257 1 17916296320325382714 12788726 201 18188222007972180256 12824470 246 16950560021289385480 13140716 1 18264500631913878645 133893 2 17179945840945668670 13761468 95 15183398742512642024 13965767 371 18056789583512506475 14178342 30 18261679172869506350 14420673 8 17903061245897291514 14787075 74 17389395023846243766 15295992 7 17915441828033872704 15475509 35 16808150291997723315 17974551 9 17904166306221225146 20600515 1 17912656987854838030 21033648 29 18059566980355078544 21344244 78 17982471565957114675 22112679 90 17980198918018850214 22182313 1 18270415896516785703 23419403 2 16118468476084480983 23559900 14 18194413182155163236 2748010 2 18268443346913222990 3187 122 18261946440147694900 352729 6 18337114475281798373 392239 28 17753321269617913360 495365 180 17770489850925855750 5265222 85 18341343262655758326 7097593 13 17680127605095211354 7808743 9 18410854331385998908 90316 7 18267293408306350758 9981440 41 18127106611835536466 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 486.03 7.86 4.17 1.8 6.5 0.58 0.77 2.68 4.75 -5.12 -1.54 0.47 -0.88 1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1062.012 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 14 15 9 11 13 16 10 12 5 17 6 3 2 4 19 20 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 0.32 11 0.18 12 -0.11 13 -0.18 14 -0.14 15 0.65 16 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.72 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.65 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 44 0.5 5 0.33 6 -0.18 7 -0.18 8 -0.2 9 -0.24 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 21 anion 5 5 6 7 8 9 rings 6 14 19 20 22 23 24 rings 6 5 8 12 13 16 18 rings 25 0 0 0 0 0 0 0 1 1