3162043 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 16 8 8 7 7 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 2 3 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 22 23 23 24 24 25 22 25 12 21 10 12 26 8 11 9 21 29 8 9 13 12 14 11 15 16 17 27 18 28 19 30 20 31 18 32 33 20 34 35 22 23 24 36 25 37 38 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 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 1.3553 -0.8022 4.0313 -2.4257 -1.6162 1.7244 0.1926 -0.9692 1.4824 -3.1059 -2.6993 -1.3785 -0.026 2.556 -4.1787 -3.3877 1.0477 2.3387 -4.8566 -4.4622 2.9526 2.8745 3.8906 3.4116 2.0504 -2.736 -1.0275 3.5863 0.9056 -4.4932 -3.0898 0.8784 3.1736 -5.6925 -4.9905 4.9273 4.0339 1.4307 -2.611 1.3818 0.0846 -0.0263 0.7477 0.206 2.0925 1.2038 1.5805 -0.5268 -0.1217 0.8599 3.467 2.445 -1.4043 -0.6109 4.3313 3.8204 -1.8849 -1.4883 -0.4732 -1.9341 -2.8201 -4.1443 -4.1745 -0.3056 3.8769 2.1442 -0.3752 -1.7155 -0.3128 5.4023 4.495 -2.5674 -1.8631 -2.5692 -5.0298 -5.0398 -0.2416 -2.5294 0.423 -1.7031 0.8666 0.1219 0.0672 -0.1625 0.1998 -0.5902 0.6809 -1.5858 0.1481 0.4139 -0.7606 1.7957 0.3624 0.4953 0.358 1.6352 0.2328 0.0616 0.1179 -0.0993 -0.3079 -2.629 0.0454 0.5285 -0.0394 -1.7529 2.798 0.4255 0.6621 0.2352 2.5071 0.3017 -0.1024 -0.4961 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00303FBB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.5946 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17547015585670354705 10670039 82 9720799387245203530 107951 10 16468126939245460814 1100329 8 18052815038504932136 11370993 70 17834958946669359945 114674 6 18260268593867049987 11513181 2 17482002541605411214 11582403 64 15950400324297690773 12107183 9 18198640847799113745 12156800 1 15017759029268978947 12553582 1 18340771451171623374 13140716 1 18124314075950631522 13533116 47 18337683031000685339 13785724 45 18127430972609823831 138480 1 18411699880974608978 13911987 19 18336259146210319724 14251757 5 17117778946932458694 14659021 117 17472960823719389826 14844126 61 17615969907171053210 14863182 85 17901683870441668357 14866123 147 17619066132104410297 15422964 175 18410849924184609104 17138139 8 16693555990426731111 17974551 9 18199767863949151561 19930381 70 18410855490293419835 20028762 73 17985263234248504374 20101258 96 18125444107610822474 20645477 70 18191289671536854861 20775530 9 18189060793547598610 21133410 38 17622747709653012099 21197605 99 17615134716552983123 21285901 2 17604977269394806343 21421861 104 18056787457956797323 21796203 349 18265357099848023914 23559900 14 18410566319157476753 23728640 28 17114941094224406666 23845131 108 17333079231903785177 3383291 50 17113814094816875667 3421961 26 18411140255251749177 3737641 26 18269567056909028998 445580 42 17469884381389112258 463206 1 18408046208009813563 5309563 4 18411699842204228938 59755656 520 17693659625126863168 613672 6 18194381330414600986 6443956 14 18408889516543048473 6669772 16 18124885809761325364 7097593 13 18200889408722141121 86090 222 17604730978696051691 9709674 26 17406264435646375030 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.66 8.07 5.84 1.37 5.64 0.94 0.46 -7.92 -1.91 -7.46 -0.39 1.61 0.15 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1082.939 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 24 16 18 19 25 4 20 22 13 14 8 11 21 2 23 3 17 12 9 7 6 10 15 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.08 10 0.12 11 0.18 12 0.63 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.71 22 -0.05 23 -0.15 24 -0.15 25 -0.11 26 0.37 27 0.15 28 0.15 29 0.37 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 0.15 4 -0.55 5 -0.63 6 -0.55 7 0.09 8 0.36 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 5 1 22 23 24 25 rings 6 10 11 15 16 19 20 rings 6 4 5 8 10 11 12 rings 6 7 9 13 14 17 18 rings 25 0 0 0 0 0 0 0 1 8