4516091 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 35 16 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 11 13 13 14 15 15 16 16 16 17 19 19 20 20 21 22 22 23 21 12 15 18 7 12 27 12 18 7 8 9 10 11 24 25 13 26 14 28 29 30 31 14 32 33 17 18 17 19 20 34 21 35 22 36 23 23 37 38 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 15 2 18 17 16 34 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 -6.2242 -0.636 -0.4998 2.0231 0.9828 4.3749 3.3759 4.0204 5.7187 3.746 3.9746 0.9602 6.0761 5.0899 -1.3345 -3.735 -2.6341 -0.271 -4.344 -4.1815 -5.3995 -5.2371 -5.8461 4.7656 3.0729 6.4986 1.8267 3.0224 3.2211 3.7261 4.9422 7.1227 5.3697 -2.957 -3.9952 -3.7176 -5.5847 -6.6671 -1.3755 -0.4306 3.3651 -0.5454 1.5943 -1.0513 -0.1951 -2.3687 -0.686 1.0329 -3.4883 0.2988 0.5387 1.3983 1.1287 0.4482 1.3989 2.1659 0.0622 -0.0774 -0.8494 -0.989 -1.3751 -2.6288 -2.3185 -1.3463 -1.5399 1.7142 -3.2918 -4.4386 -3.6054 0.8218 2.3466 2.4354 0.473 0.2138 -1.3983 -2.0867 -2.4554 0.0779 0.2881 -0.1079 0.087 0.303 -0.18 0.9123 0.223 -0.7445 -0.1241 0.0129 -0.3409 -0.8247 0.2152 0.3375 0.3188 0.2042 -0.8566 1.5499 -0.8382 1.5684 0.3743 1.6758 1.4609 0.5931 -0.0739 -1.18 -0.8937 0.3589 -0.6239 -0.4063 -1.2741 0.4009 -1.8022 2.4893 2.5124 0.4061 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044E8FB00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.6144 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.63 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11887675108969644911 10319926 262 15051738616419423699 10447042 23 18335136492596710198 10595046 47 18410014316938549112 11405975 8 10519689078346023196 11475781 23 16226033475417880847 11796584 16 17458060473956720771 11963148 33 18409164450222342282 12107183 9 17617663150988127976 12166972 35 17894356592195701684 12516196 113 18413672430551921529 12596602 18 16988843890882151650 13533116 47 18410013213458852410 13544653 18 18335426742175977041 13862211 1 18342175583001226029 14251740 57 18200596878816595742 14848160 23 17603307067691762418 15183329 4 16660633043156988821 15188451 53 16702012128666387447 15537594 2 18272370892700006487 17492 89 18194403286841111162 17857418 61 18343298171826107871 18222031 100 18272359902142296937 18335252 114 9655305778307015739 19377110 9 18202570553147202034 19489759 90 15430035474364333077 200 152 18334577927699565401 20028762 73 17489302040208675415 20567600 247 18341327885638609631 20645477 70 18187650172248609114 21267235 1 18338527352888141790 21623969 137 18260837007208742994 22061861 79 17749106682038712943 22950370 63 18412830170364291601 23402539 116 18412547591744658905 23522609 53 17986420916475942505 23559900 14 17822006575499121065 2838139 119 12757145792753494447 3004659 81 17967814938234926746 312425 54 15913059707244130375 314194 84 18413109476377210451 329604 57 18334580148086991540 34797466 226 16515693285779509861 351380 3 18131069355005807591 4015057 19 18041288767468809113 44880568 143 16298104289576084535 46194498 28 16878797144044884525 5104073 3 18268993077479397416 5283173 99 17676201338686974773 6431902 208 18408325484273861923 7495541 125 18131626781948109376 7970288 3 18341326773564327119 9709674 26 18189909617098780682 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 467.29 17.22 2.7 1.36 3.2 0.38 -0.4 8.36 -3.45 -2.4 0.12 2.88 0.54 -1.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 983.413 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 13 63 42 62 36 47 49 48 29 17 20 58 59 25 51 56 31 30 21 5 27 15 50 7 54 46 10 28 61 35 44 57 6 52 60 9 19 33 11 34 23 12 3 53 40 8 37 45 16 14 32 18 4 43 22 38 39 26 55 41 1 24 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.11 10 -0.15 12 0.64 13 -0.15 14 -0.15 15 0.12 16 0.03 17 -0.18 18 0.77 19 -0.15 2 -0.24 20 -0.15 21 0.11 22 -0.15 23 -0.15 26 0.15 27 0.4 28 0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.55 5 -0.66 6 -0.14 7 0.1 8 0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 hydrophobe 1 11 hydrophobe 1 3 acceptor 1 4 donor 1 5 donor 5 2 5 12 15 18 rings 6 16 19 20 21 22 23 rings 6 6 7 9 10 13 14 rings 23 0 0 0 1 0 1 0 1 3