1423427 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 35 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 2 2 2 3 4 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 35 35 36 36 37 34 5 6 9 26 16 19 10 11 14 12 13 17 15 47 12 38 39 13 40 41 42 43 44 45 15 16 19 18 22 46 20 21 20 23 24 48 27 49 25 50 25 51 52 28 29 30 31 32 53 33 54 35 55 36 56 34 57 34 58 37 59 37 60 61 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 17 8 46 22 49 27 2 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 -2.8985 2.5443 1.778 4.7764 3.5078 2.8483 0.4796 -2.183 2.0373 -0.4238 -0.1691 -1.5344 -1.2798 1.8347 2.6359 2.4607 -3.5382 3.9245 4.1007 4.7159 4.5223 -4.4545 6.1009 5.903 6.6908 1.0455 -5.9116 0.7909 0.158 -6.6929 -6.475 -0.3906 -1.0235 -1.2978 -8.0731 -7.8553 -8.6543 -0.8703 0.1083 0.5467 -0.5897 -1.1094 -2.2033 -1.8102 -0.8575 -3.8386 1.0321 3.9314 -4.1695 6.7352 6.3639 7.7652 1.4809 0.3501 -6.2542 -5.8838 -0.5901 -1.7208 -8.6953 -8.3089 -9.7291 6.0265 2.6201 -3.2209 0.9002 3.3974 2.1966 -0.908 -1.7751 1.2928 -0.5969 -1.0393 -1.644 -2.0864 -0.9499 0.047 -2.2714 -1.7325 -2.4203 -0.0515 -1.352 -3.6524 -1.5727 -1.511 -3.809 -2.7402 3.5572 -1.5238 4.4906 3.3389 -0.7545 -2.2477 5.2302 4.0786 5.0244 -0.7083 -2.2014 -1.4315 0.3929 -0.5778 -1.3158 -0.0664 -2.6171 -1.3525 -2.1105 -3.086 -1.8372 1.2587 -4.5024 -1.4504 -0.6916 -4.7656 -2.8641 4.6597 2.6013 -0.1843 -2.8706 5.962 3.9042 -0.1089 -2.7676 -1.3963 -0.3783 -0.1427 -0.6193 1.001 0.6136 -1.4965 -0.0767 -0.1985 0.7704 1.0329 -1.3829 1.1076 -1.3082 0.0739 0.4727 -0.2466 -0.3492 -0.1051 0.6296 0.3173 -0.3991 0.6155 0.4463 -0.2696 0.1523 -0.207 0.4083 0.7817 -1.2456 1.2562 -0.6307 0.7303 -1.2972 -0.3092 1.0603 -0.8266 0.019 0.8749 1.9919 -2.1662 -1.6664 1.3852 1.9202 -2.2677 -1.1514 -1.3865 0.962 -0.7301 1.6549 0.7736 -0.4982 0.2523 1.6024 -2.0186 2.0709 -1.2959 1.5089 -2.1126 1.7184 -1.6349 -0.133 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0015B84300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.8727 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.018 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18339642231682790074 11331351 85 18411699872637856423 11578080 2 16696621107191577202 11991303 11 17612323952656886430 12166972 35 18343866641255610155 12741549 16 17894621553291574014 13347071 3 18267866073929742521 13383668 254 15768336451000524066 13590594 115 18409172086984346265 14040222 275 18338818757138807263 14790565 3 16536797599763508206 15021287 119 18342175575298164399 15082195 135 17907843343814508911 15264996 19 17973170534566674948 15347591 1 18050568449088853454 15400415 2 17257652752189061697 15419008 47 17967245391396472735 15420108 30 17330255686539847096 15483637 11 18265893545452980085 15840311 113 17561080341482667098 16993438 75 17975703788162192817 18365409 1 17975699381325579501 19301679 30 18337101277511897010 19302320 297 18269293322133065601 249057 25 17917161558804434667 3103668 31 18190459360043831453 397830 11 17752212936301677011 4015057 19 18263640826816987019 4066623 53 18335145284368554276 4144715 1 18187931737599013795 4461854 278 17692263932770730777 4625314 4 18337105783581748303 4760202 170 18338220636726334221 58902169 19 18201431537349676167 59520647 119 18192430762780875853 59520757 100 17902790765107975572 68570916 9 18126570257560198327 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 732.81 18.33 8.26 1.16 30.16 16.3 0.11 -25.59 -2.71 0.34 1.23 0.58 0.22 0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1580.837 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 407.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 7 3 8 9 2 4 6 13 5 12 11 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.11 10 0.37 11 0.37 12 0.37 13 0.37 14 0.11 15 0.21 16 0.47 17 -0.05 18 0.09 19 0.47 2 1.45 20 0.09 21 -0.15 22 -0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.01 27 0.03 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.11 35 -0.15 36 -0.15 37 -0.15 4 -0.57 46 0.15 47 0.42 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.15 61 0.15 7 -0.84 8 -0.84 9 -0.75 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 6 14 15 16 18 19 20 rings 6 18 20 21 23 24 25 rings 6 26 28 29 32 33 34 rings 6 27 30 31 35 36 37 rings 6 7 8 10 11 12 13 rings 37 0 0 0 1 1 0 0 1 3