4704824 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 35 17 16 8 8 8 7 7 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 2 3 3 3 3 4 4 7 7 7 8 8 9 11 11 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 23 23 24 24 22 25 5 6 9 11 10 12 10 16 17 9 12 10 14 15 13 18 19 20 26 21 27 28 29 30 31 32 33 23 34 24 35 22 36 22 37 25 38 25 39 1 1 2 2 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 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 35 36 37 38 39 -4.7335 6.3791 -2.172 1.5999 -2.6662 -2.3718 0.1681 0.2066 -0.4964 0.3458 -2.8783 1.4291 2.6285 -2.9695 -3.3224 -0.8815 1.0164 3.8436 2.5734 -3.5254 -3.8784 -3.9798 5.0034 3.7332 4.9483 -2.6136 -3.2453 -0.4632 -1.2304 -1.7162 1.9007 0.4639 1.3383 3.9278 1.6374 -3.5954 -4.2264 5.9435 3.6753 -4.3942 -2.8838 1.3269 1.7258 2.3043 1.5259 3.5534 0.0622 1.2318 2.2445 -0.2509 0.4186 -0.3815 -1.2095 -0.4883 4.3652 4.2938 0.2015 -1.7385 -2.4514 -1.7302 -2.7118 -0.5722 -2.5123 -1.9292 -1.0289 0.2612 5.3427 3.9195 4.5465 4.6852 5.1305 3.6392 1.2549 -2.2143 -3.2061 -1.9175 -0.1048 -3.5686 -0.8334 -0.0579 0.5806 -0.211 -0.3838 2.0141 -0.3606 0.4261 0.2909 -0.0956 0.191 0.1177 0.0754 1.1824 -1.0961 0.3005 -1.3249 -0.2841 0.3937 0.8755 -1.4032 -0.4174 -0.3253 0.3525 -0.0071 2.1918 -1.8776 0.5687 1.2355 -0.3818 -0.8125 -1.7652 -2.1419 -0.5391 0.6765 1.6546 -2.4157 -0.6071 0.603 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0047CA3800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 54.8811 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.536 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18193820571769674869 10616163 171 18267023851964437962 10622 236 17556565875673031871 11014199 57 18411984675808032603 11045515 52 18259701190079878852 11049842 53 14782592420593848683 11056379 131 18123475973534002214 11069576 57 17908133627288855655 11315621 246 18268442235281707862 11552529 35 18130228159812175618 11719270 70 17618212249319026481 12107183 9 18270133404767131419 12553582 1 18334011657678220595 12633257 1 14835841862900328887 12788726 201 18046615716378540985 13009979 54 18059306447153229665 13140716 1 18341337712260208024 13533116 47 17837493321615715011 13583140 156 14835549238209350570 13782708 43 18059010580781177830 138480 1 15311814459163403097 13911987 19 17035581089806872109 13955234 65 17693377050727267001 13968360 50 17615681177699114964 14251757 5 18189889825530752189 14429380 30 18409730703058192810 14767858 380 18117856593164369620 14844126 61 18191590752590944530 14863182 85 17763172944509164329 14866123 147 18342178848226572955 15250474 111 18045212748818008682 15352361 1 18410854386392210198 16628084 112 17757541963928418495 17492 89 18267862968378354135 1813 80 18271821154007588782 18927931 339 18192442883220178870 19141452 34 18269561533085136345 20645477 70 17829597706719046315 20775438 99 17404837728804689055 20775530 9 18408602586715551979 21133410 171 17612539623924009211 221490 88 18190745421485918521 23402539 116 18042692711110796858 23559900 14 18267291205320287801 3504750 166 17756412778778088394 397830 11 18057584522926972898 4280585 95 18335124393842610002 4409770 3 17973721376838919189 46194498 28 17387687443317500839 463206 1 18335144232022951787 5104073 3 18272649001155470178 613672 6 18266435750424114099 6431902 208 18410011031436780458 6669772 16 17546738504983486052 70251023 43 18265048227401415091 7970288 3 18341047518474181670 9709674 26 18117835736444814779 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 498.58 11.24 5.91 1.13 8.66 3.49 0.09 -17.37 -1.53 -1.83 -1.3 -1.11 0.16 -1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1047.043 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 290 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 3 5 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.11 10 0.22 11 -0.01 12 0.43 13 0.05 14 -0.15 15 -0.15 16 0.37 17 0.37 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.11 23 -0.15 24 -0.15 25 0.18 26 0.15 27 0.15 3 1.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.28 5 -0.65 6 -0.65 7 -0.82 8 -0.57 9 0.16 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 cation 5 4 8 9 10 12 rings 6 11 14 15 20 21 22 rings 6 13 18 19 23 24 25 rings 25 0 0 0 0 0 0 0 1 1