53224534 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 8 8 8 7 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 2 3 4 4 5 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 6 9 23 38 23 8 19 7 8 11 7 12 24 14 10 25 26 15 16 13 27 13 28 29 17 30 20 31 21 32 18 33 19 23 34 22 35 22 36 37 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 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 2.387 -6.28 -7.0671 -2.7143 -1.146 1.263 0.0061 -2.4493 3.6393 4.749 -1.0412 1.3677 0.2155 -3.3333 5.2566 5.2732 -4.5688 -4.878 -3.925 6.2884 6.305 6.8124 -6.1601 -0.0616 3.7323 3.7504 -1.9267 2.3086 0.296 -3.0866 4.8552 4.8849 -5.2767 -4.0832 6.6833 6.7128 7.6154 -7.1492 -0.2052 2.2922 1.2012 0.3926 -1.154 -0.9688 -0.3717 -0.5341 -0.8806 0.1196 -2.5338 -2.3486 -3.1309 -0.8891 0.7604 0.4083 -0.2521 0.707 0.9905 1.6903 1.3382 1.9793 1.3895 0.7051 -1.3738 -1.6298 -3.1611 -2.8805 -4.2051 -1.6345 0.5458 -0.0823 -0.5147 1.7241 2.1898 1.5637 2.7035 2.7466 -0.0293 -0.9075 0.9247 -0.9368 -0.0888 -0.1061 -0.009 0.0113 -0.1376 0.002 -0.2658 -0.2831 -0.3632 1.0175 -1.1282 1.262 1.053 0.0947 -0.8701 -0.9985 1.3918 0.2616 0.1055 0.1322 -1.1143 0.6575 -0.3364 -0.3696 -0.5031 1.7667 -2.1151 2.1506 1.8344 -1.6541 -1.8783 2.3728 0.3627 -0.89 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032C245600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.5813 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.656 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17894635854920979673 10622 236 12254197361660876145 10753850 27 8790885172550956278 10939801 23 17822581615854625196 11823591 26 18412536613475973535 12390115 104 18271816755966923618 12403259 118 17968384549255505655 12596602 18 17240481433698561192 13540713 4 18268732595881836214 13540713 5 18268688606948135838 13631057 29 18058437868293175327 13668630 136 9439410129343186232 13673619 4 12251897097419812998 14123256 34 8718827604399051888 14251764 30 8862941675815033464 15183329 4 15195572290473583452 15510800 12 8286206088850368400 15519825 34 16081662191801690673 1768 4 18272098218644035697 17980427 23 17822015349806162255 1813 80 11963674361387732018 18222031 100 8214139668596085422 2026 5 8430315723813436321 20281389 69 18334575733002860656 20554085 129 17774988091067667618 21033648 29 18341042025753426400 21307412 95 11527936856177265837 21585481 104 15482124785932489185 21637258 2 11386371456523470679 22224240 67 18333732412464899275 23198884 109 15841837746153344513 23559900 14 17460897089635244815 249999 5 18336545993737865458 270888 7 18411979174265941886 2748736 6 18411412904007797912 2767999 5 18342735226162223280 2838139 119 18341320133122283748 2916195 48 18343581875795828210 293599 30 18413390951507005678 3014063 24 11818997396058099849 312425 54 15936410048256751752 3411729 13 18261672580295745474 3472631 163 18341897445947360204 3627633 1 17691404530646299495 3663271 9 17022902393455959624 465052 167 8142078780228272106 5104073 3 18114469946805723475 5219985 13 18411136943985587918 5385378 56 18410012092198289474 5718773 13 8574417713322344337 5758199 1 18343024380967623187 59682541 35 18261966210941851641 59682541 52 16343430518581021982 6327066 14 18411979173902016831 77188 2 17402331473484636774 7970288 3 9007059058661843204 8863177 126 10159393441381550717 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 450.74 19.37 2.59 1.1 3.98 1.35 -0.13 -18.99 -2.23 -0.43 0.44 0.55 -0.34 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 987.558 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 242.8 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 2 45 23 44 34 61 11 52 38 42 46 37 43 16 7 53 31 49 13 51 48 32 6 20 28 18 41 40 25 8 60 29 19 5 39 35 50 36 55 56 57 24 59 30 27 4 14 58 1 26 54 12 47 17 9 33 22 10 15 21 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.36 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 0.16 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.63 24 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 4 -0.62 6 0.08 7 -0.15 8 0.31 9 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 23 anion 6 10 15 16 20 21 22 rings 6 4 8 14 17 18 19 rings 6 5 6 7 11 12 13 rings 23 0 0 0 0 0 0 0 1 1