3295 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 16 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 6 6 7 7 8 8 9 11 11 12 13 13 14 15 15 15 16 16 16 4 5 7 10 8 10 12 15 9 10 22 23 9 11 13 12 17 14 14 18 19 16 20 21 24 25 26 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 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 -3.8198 -1.0769 3.906 -3.9892 -4.3641 -1.5257 -4.4993 0.2879 -0.1519 -2.1068 1.6497 2.5782 0.8074 2.1647 4.3502 5.7896 1.9387 0.4952 2.8967 3.7631 4.2774 -4.5017 -4.2363 6.1673 6.4258 5.8816 0.3446 1.4017 -0.1045 1.7261 -0.7549 -1.1147 0.2391 0.3484 -0.9645 0.0578 0.6613 -0.3812 -1.9992 -1.6949 1.1729 1.0618 1.6921 -3.0289 -2.4974 1.5312 1.8922 -0.6923 0.9812 2.0286 0.7053 0.3358 -0.1535 0.1805 0.3678 -0.6059 -0.9492 -0.1629 1.4271 0.1523 -0.0417 -0.0612 0.2922 0.2336 -0.0968 0.0417 -0.0843 -0.5397 0.4695 -0.2464 -0.0019 -0.9393 0.7389 1.8624 2.0882 -0.8841 0.2771 -1.3544 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000CDF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.1245 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.611 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10980938 120 18342170033930171579 11471102 20 18340481184074948542 11543360 7 15123214589758946104 11796584 16 13470694728402375124 12644460 14 18261673688655368194 12670543 26 18273221876756914292 13214271 11 18259704527459014151 13288520 33 9511472125811970872 13380535 76 18410291415164295618 13583140 156 16588297328284903185 13760787 5 18411416176809592879 14576447 43 18058430149703830647 14911166 2 18202002166208275668 15196674 1 18411134701743055575 15219456 202 18335139731197152091 15375358 24 18114183025140223595 16945 1 18341326721412192211 17834072 33 18131064961138238710 18186145 218 17489579078357210801 19784866 170 18333736814183658080 204376 136 18408605872391802954 20645477 70 18197207058386933895 23402539 116 18272082825322802460 23402655 69 18272082756445050501 23559900 14 18126556826279280130 2748010 2 17981034537975575818 293599 30 18411703218638828104 296302 2 18333730195739255677 3071541 37 18409731729908148230 366044 4 18410572916263991058 449060 50 18335424560142368318 449060 62 18413671296923096362 474 4 17604152622868472620 474229 33 18409166648938798130 4990 188 17561088012119573572 5104073 3 18335138631400708113 633830 44 18262514763315894903 81539 233 18335419037236834654 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 309.4 10.12 1.73 0.81 3.21 0.37 -0.08 -4.19 0.93 0.4 0.15 -0.57 -0.05 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 631.618 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 181.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 6 2 3 5 8 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.5 10 0.32 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 0.28 17 0.15 18 0.15 19 0.15 2 -0.08 22 0.42 23 0.42 3 -0.36 4 -0.65 5 -0.65 6 -0.57 7 -0.98 8 0.04 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 2 6 8 9 10 rings 6 8 9 11 12 13 14 rings 16 0 0 0 0 0 0 0 1 1