4021378 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 8 8 8 7 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 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 15 15 16 17 17 18 18 20 20 20 21 21 21 19 20 14 33 14 6 8 11 7 8 9 7 10 14 22 12 13 15 23 16 24 17 25 18 26 16 27 28 19 29 19 30 21 31 32 34 35 36 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 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 4.94 -0.0879 -2.2998 -2.6357 -0.6281 -2.8422 -1.6115 -1.2812 0.8019 -4.189 -3.6778 1.5505 1.4458 -1.4081 -5.1969 -4.9451 2.9408 2.8359 3.5834 5.6789 7.0261 -0.9014 -4.4091 -3.4226 1.0646 0.8781 -6.229 -5.7863 3.483 3.3309 5.1718 5.8188 0.0267 7.6251 7.5785 6.9023 0.1169 2.5126 3.0225 -1.2602 -0.2809 0.1143 0.7346 -1.4945 -0.1789 0.5738 -2.1878 -0.1802 -0.0769 2.1562 -0.3198 -1.7498 -0.0808 0.0238 0.0213 -0.519 -0.9472 -2.507 1.6336 -3.2392 -0.2517 -0.0731 0.0081 -2.4321 -0.0583 0.1031 -1.4194 0.188 3.4862 -1.4303 -0.084 -1.6443 0.2942 -0.0252 -0.1452 0.02 0.0673 -0.0467 -0.0187 0.0897 0.1262 -0.1253 0.0128 -1.0514 1.3599 -0.0696 -0.1325 -0.0616 -0.995 1.4163 0.2387 -0.7477 -0.2062 0.1491 -0.1794 0.0682 -2.0217 2.2875 -0.1918 -0.0702 -1.9357 2.3803 -1.1169 -1.5728 -0.0606 -0.9833 0.1795 0.6292 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003D5C8200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.315 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18059562625912101850 10411042 1 18266179625167180567 10595046 47 18334017186239983982 11315181 36 18343025505747979346 11524674 6 16558750122147214478 12011746 2 18341886381932361245 12107183 9 17541089871432525658 12166972 35 17676210199446944052 12236239 1 17676205762645252902 12403259 415 17774994679441536592 12553582 1 18335969969950902683 12741549 16 17203887452873599824 12788726 201 18261106336133524273 12954195 1 18269840830697920680 13140716 1 18338238297162428121 13288520 33 18410857672200077007 13533116 47 17822000979030082730 13782708 43 17775284958890474014 14347332 77 18261385582333736370 14386348 63 17989490727127911190 15196674 1 18338234976467224029 16945 1 18410007715974391001 17844677 252 18412832382863402976 18222031 100 18269542996459876231 18681886 176 18188207706216348706 18927931 339 18411986857804497567 19141452 34 17775285019146662023 200 152 17095520699394495449 20028762 73 17984141728579242799 21033648 29 17346021308184991472 21267235 1 18335988657538158835 2297311 6 18411705387048641014 23035841 295 18335139790984088850 23366157 5 17681549565514173877 23402539 116 18410290319746876534 23557571 272 18272655606324631652 23559900 14 18412821382934900856 266924 1 17822848676440113002 26918003 58 16558754541568275715 3004659 81 18040712601636598126 335352 9 18409727370879956789 34797466 226 18059868290018289364 474 4 17024037149680526556 59755656 215 18410012104978008262 68521 5 18408319982452449549 7495541 125 17989205980055897664 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 409.58 12.66 2.07 0.94 14.07 1.27 0.15 -5.57 -1.46 -2.72 -0.1 0.83 -0.03 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 902.281 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 5 4 7 14 11 8 9 6 3 16 12 13 2 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 -0.11 11 -0.18 12 -0.15 13 -0.15 14 0.81 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.65 20 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 33 0.5 4 0.33 5 -0.05 6 -0.2 7 -0.09 8 -0.3 9 0.05 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 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 3 2 3 14 anion 5 4 5 6 7 8 rings 6 4 6 10 11 15 16 rings 6 9 12 13 17 18 19 rings 21 0 0 0 0 0 0 0 1 1