11776 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 15 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 2 3 4 5 8 6 9 7 10 11 20 12 21 13 22 14 23 15 24 16 25 17 26 18 27 19 28 17 29 18 30 19 31 32 33 34 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 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 -0.0685 -1.7048 0.6513 0.977 -1.8422 -0.0719 1.6926 -2.8215 1.9199 1.05 -3.0965 0.4792 2.4894 -4.0757 2.471 1.8467 -4.2131 1.7506 2.5664 -1.0102 -1.0622 1.6476 -2.7373 2.4983 0.4965 -3.204 -0.0809 3.0429 -4.9453 3.4607 1.9062 -5.1895 2.1796 3.1849 -0.0201 -0.2042 1.4822 -1.3015 -0.9469 2.1942 -1.0028 0.3991 1.9049 -2.5694 -1.0863 3.3402 -1.9822 0.2598 3.051 -3.5487 -0.4829 3.7686 -3.255 -1.4302 1.9113 -0.0496 0.983 1.363 -2.8191 -1.6626 3.8994 -1.7573 0.7299 3.385 -4.5402 -0.5907 4.6609 -4.0183 1.2819 0.5062 0.5314 0.5048 -0.6665 -0.4205 -0.6505 1.0845 0.9158 1.0728 -1.261 -0.9939 -1.2437 0.4901 0.3426 0.4796 -0.6826 -0.6123 -0.6787 -1.1657 -0.7581 -1.1642 1.9979 1.6601 1.9746 -2.1753 -1.7377 -2.1508 0.94 0.6399 0.9188 -1.1457 -1.0587 -1.1418 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002E0000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 66.8319 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17770197385281063016 12054548 360 18122345670795252424 121448 382 17481704569410661969 12553582 1 18194685860881238667 12643181 29 17977958101297196004 12788726 201 17469047661482479891 13149001 5 18121250759209722326 133893 2 18413394254357741131 13681431 1 18411417289116263539 13931106 250 17404009332401387330 14004458 79 17763748689280423670 15490181 8 18050290571943237712 15502722 9 18339364187967652403 15906896 17 17181366431359111026 16752209 62 17328013274954379939 1813 80 18127140675516982263 18785283 64 18190196739566835763 20361792 2 18196928881855480835 20567600 347 17982164823012665111 20600515 1 17557997138409134669 20645476 183 17688579889642349764 21285901 2 17265534648061452989 21421566 26 17840319825927030822 21524375 3 17684638114776665873 2255824 54 18412262856729618903 22907989 373 17403471671415605694 23419403 2 17099980267391869062 23557571 272 17765418856476406082 23566358 27 18339934826224205155 23598288 3 17181664974267363418 23598291 2 18201165364728952217 25222932 49 14803940331990016636 2748010 2 17979896238482461912 298252 57 17758384554174292496 3060560 45 18192982931996462900 3091708 16 9215717782394714080 352729 6 17906173210598132040 4409770 3 17329706518539671215 474 4 18265610060293820817 6138700 20 18412548726254029748 6992083 37 17770234760244461601 7164475 11 17615695037822556942 7364860 26 18343582966696233971 81228 2 17907574727257057027 90316 7 17836649621722172763 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 394.86 5.46 5.01 1.3 6.89 1.6 0.01 -1.53 0.86 -6.5 0.82 0.09 -0.19 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 839.002 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 218.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.04 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.01 20 0.15 21 0.15 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 0.01 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 0.01 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 6 2 5 8 11 14 17 rings 6 3 6 9 12 15 18 rings 6 4 7 10 13 16 19 rings 19 0 0 0 0 0 0 0 1 1