494299 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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 2 6 7 3 4 8 17 9 18 7 16 8 10 9 11 12 13 19 14 20 15 21 14 22 23 16 24 25 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 2 1 2 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 -0.0072 -0.013 1.1706 -1.1989 -1.7404 1.254 -1.2862 1.979 -1.9958 1.7658 3.2333 -3.2429 3.0479 3.774 -3.7585 -2.9817 1.5313 -1.5634 1.2049 3.7836 -3.804 3.4896 4.764 -4.7397 -3.3567 -0.1764 -1.6471 -1.9469 -1.9362 1.5783 0.2933 0.3149 -0.8046 -0.7912 1.5733 -0.6422 -0.6116 1.7427 0.647 0.6824 1.7242 -2.8865 -2.8737 2.4213 -1.4771 -1.4383 2.7353 0.8111 0.8813 2.7431 0.8401 0.6656 -0.0499 -0.0426 0.386 0.4159 0.4116 -0.0877 -0.083 0.3907 -0.6354 -0.6364 -0.1384 -0.6452 -0.6521 -0.1395 -0.1252 -0.1239 0.7663 -1.0543 -1.0568 -0.1695 -1.0632 -1.0698 -0.1494 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00078ADB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.3891 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 36.194 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18187635891282111117 10608611 8 18339360889322181160 10967382 1 18410856538223144328 12202030 40 14404035042290164541 12491281 212 18335428941040827753 13380535 76 18409727370046701538 13764800 53 17967822686165972915 14250199 8 18342177794973031293 15442244 35 18123469376042248762 15775835 57 18261676982425700917 16945 1 18413107259963238578 1813 80 16881015735340736514 18186145 218 18342182145801054904 200 152 17131838676783123116 20361792 2 14405186179002916505 21501502 16 18410853222450252603 21524375 3 18260545606440960474 22802520 49 18271249437983704922 231179 274 17530955856794139100 23402539 116 18340194280639436044 23402655 69 18342457010765334813 23493267 7 17894630391585208785 23557571 272 18194413409350962862 23559900 14 18272374175046387804 238 59 15802955428408181845 25 1 18336267851275019642 2748010 2 17332238109523428673 3082319 5 18343580737518608077 353137 74 18411697694899351081 4028521 119 18334851727738490981 474 4 17822016431731608548 5262128 65 17631471032589558172 7364860 26 18267862796410720770 7832392 63 18125723391880139441 93112 12 18413109472029469676 9709674 26 18342462581575229702 9981440 41 17974563908315864168 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 304.37 6.42 2.02 0.8 0.22 0.09 -0.02 -2.07 -1.99 -0.02 0.09 -0.01 -0.01 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 688.631 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 157.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 25 1 -0.21 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.16 17 0.4 18 0.4 19 0.15 2 0.03 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.51 4 -0.51 5 -0.62 6 0.1 7 0.41 8 0.1 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 3 donor 1 4 donor 1 5 acceptor 5 1 2 3 6 8 rings 5 1 2 4 7 9 rings 6 5 7 9 12 15 16 rings 6 6 8 10 11 13 14 rings 16 0 0 0 0 0 0 0 1 1