6982 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 17 8 6 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 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 12 12 12 11 7 25 4 5 6 13 7 8 14 15 16 17 18 19 10 11 20 10 11 12 21 22 23 24 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 -2.3926 1.1051 2.321 0.8416 2.8133 2.8134 0.298 0.0009 -1.927 -1.0863 -1.3833 -3.4043 2.8522 2.4304 3.9075 2.4951 2.4924 3.9077 2.4325 0.4168 -1.4984 -3.8609 -3.8603 -3.6539 1.8251 2.3055 -2.4189 0.1656 -0.0363 0.9004 0.9002 -1.3209 1.0768 -0.3793 -1.4924 0.9053 -0.6059 -0.7911 1.925 0.9547 0.3731 0.3751 0.9523 1.9257 2.0815 -2.4987 -0.1681 -0.169 -1.6728 -2.2784 -0.0001 0.0001 0 0 1.2603 -1.2606 0 0.0001 0.0001 0.0001 0.0001 -0.0003 -0.0131 1.3153 1.2705 2.1666 -2.1672 -1.2724 -1.3139 0 0.0001 0.8935 -0.8948 0.0002 0.637 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001B4600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.1715 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18411981373331681669 12423570 1 9528182387150257158 12897270 3 18411419531257951565 12932764 1 17989205940826152949 13380535 21 18267879280568802481 13380535 76 18337382726253975537 13538477 17 17896597491239431602 14325111 11 18410855443054028000 14614273 12 18334283250162231101 14897335 6 18267012861200967925 16945 1 18410574032633520199 18186145 218 17846786203964992440 193761 8 18194682562356391495 20510252 161 18271527584334881440 20511035 2 18124867958932665823 20645464 45 17917142926877166208 20645476 183 17605280785869678326 21028194 46 18412262826648627416 21040471 1 18410575054761909600 21501502 16 18266178331780228531 2334 1 18338517430843774959 23402539 116 18198606903743943606 23402655 69 18268412578859349117 23419403 2 15527892958334388435 23463225 33 18261106344749825562 23552423 10 18190183386418871767 23559900 14 18201728293951361918 2748010 2 18265899055816217615 5084963 1 18201451297570622572 53812653 166 18272083868641328161 53812653 8 18334866064144055012 57177213 63 18334304144887715718 7364860 26 18127969698530808350 81228 2 17622723537011833194 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 242.95 4.64 2.14 0.88 0.05 0.18 0 -1.3 0 0.76 0 -0.76 -0.24 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 490.532 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 145.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.18 10 -0.15 11 0.18 12 0.14 2 -0.53 20 0.15 21 0.15 25 0.45 3 0.14 4 -0.14 7 0.08 8 -0.15 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 donor 3 3 5 6 hydrophobe 6 4 7 8 9 10 11 rings 12 0 0 0 0 0 0 0 1 6