5626 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 40 41 42 43 44 45 46 47 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 17 17 17 18 18 18 19 19 19 20 20 20 15 19 16 20 4 9 10 5 6 21 7 22 23 8 24 25 8 11 12 13 26 27 14 28 29 15 30 16 31 17 32 33 18 34 35 16 36 37 38 39 40 41 42 43 44 45 46 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -4.344 -4.4013 2.7249 1.4041 0.5928 0.5418 -0.8069 -0.8357 3.5013 3.4419 -1.9737 -2.0321 4.8716 3.5786 -3.1839 -3.2129 5.6905 4.3016 -4.781 -5.0777 1.4565 0.7483 0.7985 0.7103 0.6838 2.9992 3.5931 4.4081 2.8961 -1.9475 -2.0505 5.48 4.7641 2.6158 4.1531 6.6686 5.1855 5.8544 4.3926 3.7563 5.3097 -4.0412 -4.9615 -5.7188 -5.3198 -4.4662 -6.0095 -1.4593 1.2903 -0.0408 0.0208 -1.2715 1.1745 -0.7481 0.6396 -1.1505 1.2228 -1.4667 1.3365 -1.2278 1.5372 -0.77 0.6212 -2.3864 2.8566 -1.615 1.4365 0.122 -1.6963 -2.0257 2.112 1.3258 -2.0989 -1.1204 1.2511 2.0379 -2.5435 2.4102 -0.3387 -1.3406 1.6463 0.7751 -2.4258 -3.3415 -2.2778 3.0654 3.6861 2.828 -2.175 -0.6395 -2.1773 0.4573 2.0106 1.9803 0.3181 -0.0515 -0.5819 0.0257 -0.1992 -0.5275 -0.0989 -0.2853 -0.0234 -0.393 0.0985 -0.2783 -0.6919 1.0946 0.1197 -0.0674 -0.1442 1.3177 1.666 -1.2978 1.1194 -1.1977 0.5671 0.011 -1.6039 -0.251 1.068 -0.9042 -0.885 0.2307 -0.4339 -0.5065 -1.7774 1.6 1.629 -0.6342 -0.3206 0.9328 2.3885 0.8559 0.8916 2.2468 2.1283 1.6595 -1.7228 -2.0012 -1.1202 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000015FA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 67.8004 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.608 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 17060341867908570183 1100329 8 16826152136085260592 11045977 3 18409728447851176264 11089746 13 18341885243307092061 11132069 177 18259981591515101853 11405975 8 18412827962671882768 11545043 162 18333735701692338994 12236239 1 17458071434887605958 12403259 226 18410853240078949980 12403259 415 18410577305198282621 12507560 40 18411418444473067424 12616971 3 16988567904831154299 13140716 1 18340209596223918136 13533116 47 18341619243361539802 13675066 3 18335985354164625343 13760787 19 17240765038883942323 13760787 5 17418378008072034497 14866123 147 17621889690891502472 15196674 1 18408325496799768791 15536298 74 18411699907007922956 17804303 29 18411142398804563038 17844677 252 18343589542138371761 1813 80 16877939473150911732 18186145 218 18040709256089163630 18222031 100 16805324434991299847 19433438 28 18334299781417357315 200 152 17632008663705079015 20645477 56 18340202011169118440 20645477 70 18060134323732638870 20832881 197 18338518522172014146 21065198 57 18412824698691838376 21065199 12 18410572928721586200 21065201 7 17967810548250823000 21267235 1 18334588931453516763 21452121 103 18341884230359526480 21859007 373 17898265248510673812 2215653 11 18340765927812032750 22182313 1 18261657243167621396 23402539 116 18340482279439451975 23557571 272 18040723537140285839 23559900 14 18408039602723911572 268830 7 17417822771916735753 3004659 81 18115596929535233414 3286 77 18413110537714096092 335352 9 18336265626603234725 350125 39 18410858737879493628 3545911 37 18187930530528229735 4214541 1 18335143063791165039 495365 180 17917698115967108248 5104073 3 18410014338154572793 559249 180 18114744832632928586 59755656 215 18044092358599326095 633830 44 17312824896216446582 7495541 125 18411984646460562894 90127 26 18408323297913656915 9709674 26 18335986488073213602 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 394.87 12.35 2.52 1.07 1.17 0.43 0.28 -1.95 0.82 2.39 0.59 -0.4 0.22 2.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 810.06 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 233.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 6 10 9 5 2 14 7 15 3 11 4 12 13 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.36 10 0.27 11 -0.15 12 -0.15 15 0.08 16 0.08 19 0.28 2 -0.36 20 0.28 3 -0.81 30 0.15 31 0.15 4 0.27 5 0.14 6 0.14 7 -0.14 8 -0.14 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 17 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 3 cation 5 4 5 6 7 8 rings 6 7 8 11 12 15 16 rings 20 0 0 0 0 0 0 0 1 1