123745 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 15 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 7 8 9 10 12 12 12 13 13 13 14 14 14 2 7 8 11 12 15 22 15 16 23 17 24 25 26 16 17 13 14 15 16 18 19 17 20 21 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 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 0.1803 0.0232 -0.2262 -0.2592 3.6044 -3.724 1.6429 0.4036 2.5511 -2.7104 -0.9432 -0.0682 1.2258 -1.3553 -0.2077 2.5042 -2.6415 1.3185 1.17 -1.444 -1.3159 -0.2963 4.425 -4.5519 1.9408 0.4355 2.1283 0.6346 -2.8596 -1.7404 -0.8144 -0.6521 2.1156 3.0218 -0.6627 0.2235 2.5803 -0.4515 -0.5505 -0.3332 -1.7237 -0.688 -0.2281 0.2734 -1.4522 -1.2277 0.5081 -3.6623 -0.8894 -0.5616 2.9077 3.9986 0.0855 0.6829 -0.1323 1.8366 -1.0451 -0.974 -0.6042 1.4146 0.9593 0.8591 -0.8009 -0.2316 -1.0582 -1.063 0.6127 -0.2642 -0.2771 -1.7687 -1.684 -1.6952 -1.7581 0.4271 -0.5128 -0.4556 -1.1001 1.3299 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001E36100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 2.3704 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.196 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10353120 184 18409165472106891396 108231 29 18410857659151449922 11680986 33 18050005794358495171 13380536 237 17906444790149631271 14614273 12 17899984824181448468 16945 1 18260547801100715918 18186145 218 18335421278892966479 187816 3 18335425642769896630 193761 8 17834113421858575127 20510252 161 18340486639210857168 20511035 2 17835230525856933892 21041028 32 18199209372335417105 21501502 16 17976817915035883158 21947302 44 18194113255693129717 22344851 12 13203316985123459451 23402539 116 18341047407321178350 23419403 2 17900850406315419275 2748010 2 17329712531309685004 3060560 45 18269530837470986287 3250762 1 17832990820497236663 353137 74 18190746319028607879 4369600 1 18410854330573199755 568465 68 17825422684837624363 63268167 104 18341330106189481709 68250623 7 17981034537991841935 7364860 26 17914046761825255365 81228 2 18267320746057954864 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 295.01 3.95 2.89 1.28 0.4 1.72 -0.3 -1.2 1.18 -0.29 -0.64 -0.02 -0.07 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 581.577 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 175.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 8 17 23 4 19 13 22 3 21 14 15 20 18 9 7 10 12 6 2 5 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 1.51 10 -0.57 11 -0.7 12 0.34 13 0.06 14 0.06 15 0.66 16 0.66 17 0.66 2 -0.55 22 0.5 23 0.5 24 0.5 25 0.5 26 0.5 3 -0.65 4 -0.57 5 -0.65 6 -0.65 7 -0.77 8 -0.77 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 acceptor 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 3 4 15 anion 3 5 9 16 anion 3 6 10 17 anion 4 1 7 8 11 anion 17 0 0 0 0 0 0 0 1 1