5755 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 48 49 50 51 52 53 54 8 8 8 8 8 6 6 6 6 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 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 21 21 21 22 22 23 23 24 24 25 25 10 48 13 49 20 24 54 26 7 10 11 17 8 12 27 9 16 28 13 14 29 15 20 13 30 31 15 32 33 34 19 21 22 35 36 18 37 38 39 40 41 19 42 43 23 24 44 45 46 25 47 26 50 51 52 26 53 1 1 1 1 2 1 1 2 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 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 6 7 10 11 17 1 1 7 6 12 8 27 2 1 8 7 9 16 28 1 1 9 8 14 13 29 2 1 10 1 6 15 20 1 1 13 2 11 9 34 2 1 14 9 19 21 22 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 48 49 50 51 52 53 54 3.0274 -0.0901 5.1329 6.0132 -6.1048 1.8945 0.9244 -0.45 -1.1171 3.151 1.2544 1.7563 -0.1685 -2.5869 3.1815 -1.334 2.2214 -2.7516 -3.3577 4.4273 -2.6617 -3.2413 -4.4824 4.7892 -4.3599 -5.0676 0.7354 -0.3257 -1.2194 1.1846 1.8925 1.391 1.7452 -0.5833 3.8881 3.4487 -0.8937 -1.3727 1.3315 2.7998 2.8115 -2.7452 -3.3452 -2.3545 -3.6897 -2.0377 -2.7791 3.7108 0.4693 -4.9966 4.0185 4.9087 -4.7789 6.7102 0.1722 -1.8096 0.3014 -1.969 -0.4832 0.0399 1.174 1.0744 -0.286 0.4892 -1.2923 2.4381 -1.4997 -0.4234 2.0247 2.2699 0.0186 2.149 0.8325 -0.1749 -0.5393 -1.6815 0.807 -1.4531 -1.7135 -0.4655 1.1052 1.1088 -0.2444 -1.3354 -2.127 3.2706 2.7646 -2.3857 2.3654 2.5298 3.2024 2.355 0.003 0.8917 -0.8693 2.2304 2.9958 -1.5275 -0.3926 0.2015 -2.6364 0.6609 -2.5989 1.7174 -2.2067 -1.2779 -2.65 -1.3306 1.9903 -1.6992 -0.7019 0.4336 1.6541 -0.1886 0.2105 -0.468 -0.0586 0.6069 0.2504 0.011 -0.315 -0.6228 0.4331 -0.0695 -1.7077 -0.6146 -0.2011 0.1859 -2.162 -0.0704 0.5311 0.9123 0.6604 0.9999 1.2948 -1.5551 1.0397 1.3442 -0.0614 0.6211 -1.0349 0.1785 -0.3311 1.3686 -0.442 1.0247 -2.3392 -2.027 -1.9624 -1.7075 -0.2491 -2.5214 -2.5193 -2.6709 -0.3107 2.4804 -1.7957 0.8207 0.744 1.9841 1.0098 0.6626 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000167B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.3201 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.005 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 16415478242689255409 11405975 8 17632571682193484114 12035758 1 17988634174017192034 12166972 35 17676496033968239340 12236239 1 17676492726658889228 12403259 226 18409721893736980988 12403259 415 18273209807392942832 12422481 6 18272937094033081419 12553582 1 18336536187920657921 12596602 18 17530688709981347392 12633257 1 17346878983073484817 12788726 201 17559976422780784224 13009979 54 18040724623498382636 13140716 1 18269557298632205321 13224815 77 18341044211649082573 13583140 156 17605248822522361013 13675066 3 18131064961016990744 14178342 30 18198913500106291985 14341114 176 18333734623655404680 14420673 8 18266178327554450298 14955137 171 18343309162431121112 15196674 1 18410571820488271768 15209289 33 18259983781737205483 15375358 24 10015588319642006028 15685185 35 16883879198764643004 15788980 27 18334008389213278647 16945 1 18337660983994285109 17349148 13 18060416932485737076 1813 80 17313100882008974301 18769570 83 14477243734549994283 19591789 44 18410570712597569590 19784866 170 18342183258756695319 200 152 12973881537942763441 20028762 73 18201432627322284247 20261772 1 18343581875785096685 20739085 24 18337118972254936141 21033648 29 17703208647020917568 21267235 1 18336833001000990714 22182313 1 17986679172821566300 22950370 63 18333453140378929112 23402539 116 18060124428265145212 23522609 53 18046380545381841237 23559900 14 18336539426278234024 2838139 119 14547354017018741105 296302 2 11527951166068656197 335352 9 18339074900239877805 350125 39 18410016537183479020 392239 28 18336282214379199563 465052 167 18334867133532837587 5104073 3 18130785728103029363 57724786 102 16486680485511222192 59755656 215 18261110729706284467 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 505.72 11.4 2.3 1.38 1.23 0.62 -0.31 -3.98 4.32 0.34 0.01 -0.47 -0.33 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1095.319 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 22 1 -0.68 10 0.34 13 0.28 14 0.28 18 0.14 19 -0.28 2 -0.68 20 0.45 22 -0.29 23 -0.14 24 0.34 25 -0.14 26 0.54 3 -0.57 4 -0.68 47 0.15 48 0.4 49 0.4 5 -0.57 50 0.15 53 0.15 54 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 10 12 15 rings 6 14 19 22 23 25 26 rings 6 6 7 8 9 11 13 rings 6 8 9 14 16 18 19 rings 26 7 7 0 0 0 0 0 1 9