30479 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 16 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 6 6 7 7 7 7 8 9 9 9 10 10 10 11 11 11 14 14 14 13 14 12 6 12 13 5 8 13 24 25 8 9 10 11 12 15 16 17 18 19 20 21 22 23 26 27 28 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 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 27 28 -3.5144 0.9579 -1.115 0.222 -1.1664 -1.8562 2.3881 0.8923 2.9969 2.7887 2.8444 0.2501 -1.7642 -3.9241 2.9287 4.0669 2.5261 2.7082 2.1784 3.8358 3.9346 2.5696 2.4133 -1.4912 -1.6507 -3.4963 -5.0105 -3.5501 -0.1985 2.0247 0.9922 -1.3979 -1.3513 2.1694 -0.3652 -0.3078 0.4835 0.1935 -1.8213 1.0452 -0.2076 -1.2592 1.5616 0.2655 0.2677 1.2807 -0.2421 -0.0476 -1.8977 -2.2507 -2.4552 2.7985 2.6042 -0.8578 -1.3057 -2.274 0.4588 -0.2103 0.0989 0.2522 0.3755 0.0308 -0.0687 0.0639 1.0505 -1.437 0.0609 -0.0333 0.2981 -0.9405 0.883 1.1547 2.017 -1.5171 -2.237 -1.6568 -0.0271 1.0318 -0.7231 0.7451 -0.868 -1.8634 -1.0529 -0.7803 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000770F00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 48.271 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18411979131300477313 11206711 2 18334579018874375509 11769659 78 18272646831558655347 12032990 46 18337398149202311555 12932764 1 18202289073733137842 14144814 61 18409453587282441731 14251717 144 18340198708703290783 14289901 80 15554448526372221955 14325111 11 18337393734002071104 14576447 43 18127682945361233151 14993402 34 18341055197964552727 16945 1 18336272330846762210 18186145 218 18060706074005470979 19026448 4 16271932601372856083 193761 8 17545043061936289899 20201158 50 18335982055508656683 20281475 54 18408611374487443763 20559304 39 18333454248570058320 20645477 70 18337666542352288343 21501502 16 18265902367119984098 21501925 9 18341042029758048107 2334 1 17688596373700295659 23402539 116 18340194228772858750 23402655 69 18410291394058347733 23463225 33 18190184494509839274 23552423 10 18045230580761760492 2748010 2 18265615372888680606 3248919 1 17821453447497310106 581208 293 18341890839644034888 7364860 26 18198347449339444048 8030462 33 18334304153720431814 81228 2 18335423435098755633 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 266.17 5.99 1.88 0.95 3.03 0.43 0.18 -1.84 0.57 0.09 0.05 -0.35 -0.04 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 529.093 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 161.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 1 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.37 12 0.63 13 0.65 14 0.23 2 -0.57 24 0.36 25 0.36 3 -0.11 4 -0.45 5 -0.45 6 -0.73 7 0.06 8 0.39 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 14 hydrophobe 1 2 acceptor 1 4 acceptor 1 6 donor 4 7 9 10 11 hydrophobe 6 3 4 5 8 12 13 rings 14 0 0 0 0 0 0 0 1 1