42628053 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 17 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 6 6 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 27 28 28 29 30 30 30 27 4 5 8 23 26 30 7 9 13 11 46 47 10 12 31 11 32 33 14 15 16 17 18 21 22 19 34 20 35 24 36 25 37 26 38 26 39 27 40 28 41 24 25 42 43 29 29 44 45 48 49 50 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 9 6 10 12 31 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 46 47 48 49 50 -5.4301 5.37 1.0908 5.292 6.1157 -0.1252 -1.2052 5.9541 -0.4751 -2 -2.2631 -0.0601 1.1498 -3.6219 0.7901 -0.5234 2.1923 1.4053 1.1772 -0.1365 -3.8473 -4.6997 3.7454 3.4901 2.7032 0.7138 -5.1507 -6.003 -6.2286 0.5802 -0.057 -2.3014 -2.5217 1.1591 -1.1849 2.0284 0.6171 1.8397 -0.5328 -3.0151 -4.5711 4.2874 2.8809 -6.8429 -7.2497 6.0962 6.6574 0.9815 0.9302 -0.5112 -3.4493 -2.3139 5.3244 -3.4581 -2.4218 -0.5482 -1.1406 -0.9669 0.6445 0.5476 -0.5386 1.8833 -0.9576 -0.8744 2.8013 2.1217 -0.6699 -1.6624 3.9576 3.2779 -1.8839 -0.186 -1.7919 -1.087 -2.0797 4.1958 -2.2049 -0.5073 -1.5168 5.5051 0.6108 0.1824 1.482 2.6293 1.4283 -0.1348 -1.8931 4.669 3.4005 -2.427 0.6005 -0.8491 -2.6197 0.0271 -1.7565 -1.0797 -0.372 6.4524 4.7192 5.598 2.1499 0.3951 1.1139 1.2923 -0.8511 -0.8541 -0.2706 1.2689 -1.6267 -1.7219 -0.7151 -0.9015 -0.5652 -0.3205 -1.518 0.3924 -1.4463 0.611 -0.8406 1.0699 0.6153 -0.8775 0.0251 -1.1513 0.9062 0.4534 0.9943 -0.4986 0.4372 2.434 -2.6398 -2.7104 -1.4991 -2.5255 0.9028 -2.3769 1.323 -1.326 2.0721 1.0571 -1.6143 -1.8497 1.8319 -0.9332 0.7227 2.2801 0.8141 2.8089 3.112 2.4341 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 028A73D500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.499 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17980480057692836161 10985338 8 16340930328056472249 11070050 100 17693390240540457577 11331351 85 18130229255208034631 11411753 29 17915739774880842762 11456790 92 18336844000950306753 12166972 35 17676211251824766390 12293681 160 17545285637473985269 12516196 113 18410290294162169583 12522641 24 18053683639816646683 12741549 16 18059563664545010577 12788726 201 17763158277427430901 12988421 55 17407662374455656825 13140716 1 18268709424574738180 133893 2 17909794929191583053 13540713 4 17969775466810798559 13955234 65 18123758818288853697 14068700 675 18040716918648800174 14444916 359 17833829748613788352 14565420 104 17551525765967883729 14713325 29 17981605966606233958 14950920 106 18123498174684764339 14955137 171 18412547625882981383 15131766 46 16412909848231057058 15230672 131 17543352013982510956 15347590 135 18188756302753500050 15684970 41 18192686012386519346 15878777 1 9938695936648506452 15927050 60 17834402598165231238 17980427 23 17917716769205513465 17980427 26 17768801314588409037 1813 80 18130515166738405583 20600515 1 18264498290950663053 21033648 29 16916512437345714095 21120745 212 18268442230680784844 21304253 13 18341891866552935093 21304303 172 18200033915793422053 21344244 181 11026081205796108376 21344244 78 17846509153379414971 21796203 349 18194430933018419331 23558518 356 16972501553453504983 23559900 14 17968376870761218559 23845131 108 17188412668642948664 244849 19 18043505383389668013 249999 5 18122347045321956689 283562 15 18191585238122448338 3418910 222 18408887297052629004 3552219 110 18262256438434436804 376196 1 16623220222792076973 4408954 87 17053602708441332729 469060 322 18265062331788788992 5104073 3 18193576656435201827 5219985 13 10375860870867774818 5895379 119 17057563312443109057 6004065 56 18411973689783421359 613672 6 18341335496389698295 6371380 46 18187074015766248287 6376802 137 18334860476666092138 6679774 75 17683794785833653040 6697151 62 18339625811890254095 6703917 75 17253736265457587053 79837 15 17403174798759481746 9658208 31 17193778320077965524 9896288 288 17909546160702658166 9962374 69 18270394027567395775 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 590.55 12.71 6.52 1.81 6.52 10.93 -0.46 -19.39 -3.61 -6.06 -4.84 0.14 0.93 1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1273.478 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 13 35 23 15 30 33 21 14 17 27 10 19 34 31 29 22 28 9 32 7 18 24 4 5 25 26 8 3 2 16 12 11 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.18 10 0.06 11 0.3 12 -0.14 13 0.1 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 -0.15 25 -0.15 26 0.08 27 0.18 28 -0.15 29 -0.15 3 -0.36 30 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.42 47 0.42 5 -0.65 6 -0.43 7 -0.49 8 -0.98 9 0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 5 6 7 9 10 11 rings 6 12 15 16 19 20 26 rings 6 13 17 18 23 24 25 rings 6 14 21 22 27 28 29 rings 30 1 0 1 0 0 0 0 1 1