164509 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 17 17 18 19 19 20 20 21 21 22 22 22 23 23 24 24 15 19 16 19 18 5 7 18 11 25 43 44 8 12 26 9 27 28 10 13 11 14 17 29 30 31 15 32 16 33 16 20 21 22 34 35 23 36 24 37 38 39 40 25 41 25 42 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 7 4 8 12 26 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 39 40 41 42 43 44 -3.6631 -1.9004 -2.0159 -0.731 0.5172 5.8641 -1.5852 -1.4822 -1.5679 -0.5352 0.6234 -1.2882 -2.6603 -0.5852 -2.6834 -1.6766 1.9997 -1.0423 -3.1596 2.2302 3.0383 -0.101 3.5165 4.3245 4.5636 -2.6204 -2.2794 -0.5397 -1.4334 -1.949 -0.2519 -3.4678 0.1906 -3.8982 -3.03 1.444 2.8745 0.0167 0.8715 -0.5125 3.6914 5.1318 6.624 6.0385 3.0103 3.4246 -4.0099 -2.4213 -1.8672 1.6193 -2.3978 -1.11 0.1045 0.3607 -0.5736 -3.6117 0.9783 1.4686 2.0668 2.3039 0.0015 -3.2551 3.8679 1.1836 -0.6495 -3.1789 1.7218 -0.1113 1.0744 -2.4927 -1.095 -1.0724 -4.5486 -3.6285 -3.5966 0.8071 1.667 3.9065 4.8775 1.6993 -1.569 -2.142 -3.5992 -3.7572 2.6434 -0.6238 1.1489 2.4778 -0.2087 1.3811 1.2284 0.1172 0.0798 -0.1907 -1.086 -1.916 -1.0334 -0.1028 -0.0322 -1.9719 -1.1149 0.7529 -0.2658 0.6417 -0.0749 1.1939 0.8357 -0.7694 0.5811 2.3739 -0.8084 0.5421 -0.1527 -0.731 -2.6699 -2.4783 -1.424 -2.8449 -2.3272 -1.8188 1.4843 1.6446 0.429 -1.313 1.1362 2.7011 2.1037 3.2064 -1.3578 1.059 0.2827 -0.696 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002829D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.208 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.917 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18265329509115413109 10382601 240 17760370985191036384 1100329 8 18265899245043088125 11582403 64 14927272705611239871 11640471 11 18198052573880075492 12160290 23 18192969681853289718 12293681 160 18193529355242731711 12553582 1 17763746885837654142 12788726 201 18338506559949635827 13134695 92 17473549530158980095 13135754 10 17534096126849992458 13140716 1 18050293861867275841 13590594 115 18053661671238613111 14787075 74 18337100259509351327 14844126 61 18199457943446262478 14955137 171 17403745449642739810 15131766 46 15981451727352737344 15420108 30 17405966484710490362 15463212 79 18335688421690930408 15906896 17 18411704300306059031 17138139 8 17983539079972923493 1813 80 17479760628526378910 20101258 96 17983298411090386800 20739085 24 17259895226652138890 20775438 99 15891338112061776326 21524375 3 18267863882821071388 22149856 69 16050390677382773505 2255824 54 17764310539674633685 23366157 5 17547298800535802397 23419403 2 17108741493627209191 23558518 356 18410013208604982406 23559900 14 17988635278145572792 23598288 3 18267032819881974060 283562 15 17971756825054954626 3091708 16 8910083210906673752 3380486 145 17330550364044902514 394222 165 17980195288655102777 4258327 124 17459199628185756996 469060 322 14924227195830716962 474 4 18120654630312055984 633830 44 18125721188672576292 7364860 26 17408521741106603525 81228 2 18337669848775083321 9981440 41 18202273706973395766 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.94 6.99 5.3 1.63 11.61 1.92 -0.14 -6.59 0.57 -6.37 -1.88 -0.92 1.49 -1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1064.538 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 8 5 4 6 3 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 0.09 11 0.28 13 -0.15 14 -0.15 15 0.08 16 0.08 17 0.09 18 0.57 19 0.56 2 -0.36 20 -0.15 21 -0.15 22 0.06 23 -0.15 24 -0.15 25 0.1 3 -0.57 32 0.15 33 0.15 36 0.15 37 0.15 4 -0.3 41 0.15 42 0.15 43 0.4 44 0.4 5 -0.51 6 -0.9 7 0.3 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 cation 1 6 donor 5 1 2 15 16 19 rings 6 17 20 21 23 24 25 rings 6 9 10 13 14 15 16 rings 7 4 5 7 8 9 10 11 rings 25 1 1 0 0 0 0 0 1 2