43190096 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 17 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 10 10 11 11 11 12 12 12 13 13 14 15 14 9 5 7 17 8 9 19 6 9 16 8 10 11 12 18 13 14 20 21 22 23 24 25 26 15 27 15 28 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 5 3 6 9 16 3 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 -3.8189 2.1556 1.6776 -0.1647 0.8607 -0.6134 3.019 -1.163 1.0837 -1.4157 3.014 3.978 -2.5076 -2.7822 -3.323 1.0655 1.7071 3.4001 -0.3312 -0.9902 2.6368 2.4012 4.0305 3.681 4.0145 4.9949 -2.9214 -4.3872 -2.3693 2.2059 -0.5916 2.1929 0.1142 -0.0279 -0.8309 1.2253 1.6254 -1.1535 -2.0233 -1.063 1.4109 -0.9931 0.278 -0.1406 -0.0739 0.0413 3.1779 -2.1292 -2.9263 -1.8453 -2.2389 -1.9312 -0.1905 -1.2419 2.3913 0.3921 -0.0034 -0.3433 0.5315 0.0261 -0.4424 -0.2048 0.0142 0.0586 -0.2595 -0.2325 -0.9382 1.1776 0.3095 0.0186 0.2879 -1.4881 1.4092 -0.5296 0.1948 -0.4445 -0.4444 -1.8269 -1.2864 1.7767 1.8396 0.8115 0.5151 0.4816 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0293075000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.3666 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.609 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18051133888977587487 11132069 177 18339921489743621962 11769659 78 18335699476946689035 11806522 49 18334855073581116298 12251169 10 18341055125145099065 12553582 1 18335707091728980826 13140716 1 18411702084408831161 14178342 30 18341046298776582194 14576447 43 17624126505717825239 15375462 189 17968376749631709314 15442244 35 18411423908009136569 15536298 74 18341614853968143136 16945 1 18265900155211995597 17804303 29 18271530779869157320 20559304 39 18268994361104762901 20645477 70 18265046015488268671 20871998 184 18202278061415976671 20871998 22 18413111641040915998 21501502 16 18338523035734145077 21501925 9 18339917207582138994 23184049 29 18410012152058390351 232386 152 18409174285432582350 2334 1 18338519758626508581 23366157 5 18040999604621736852 23463225 33 18411140246588039277 23552423 10 18190468336082166845 23557571 272 18056482751649740358 23559900 14 18126005967075255950 2748010 2 18410289233368174269 43471831 8 17977099394555662792 5493415 88 18410005550582854265 5902787 121 18334571339377898098 7364860 26 18270120239890476232 81228 2 18121788222853257992 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 294.73 6.61 2.55 0.82 1.02 0.22 0.06 -4.3 1.07 -0.32 -0.26 0.57 -0.21 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 615.397 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 170.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 7 3 8 5 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.18 10 -0.15 13 -0.15 14 0.18 15 -0.15 17 0.36 19 0.37 2 -0.57 20 0.15 27 0.15 28 0.15 3 -0.9 4 -0.55 5 0.47 6 -0.14 7 0.27 8 0.12 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 3 7 11 12 hydrophobe 5 4 5 6 8 9 rings 6 6 8 10 13 14 15 rings 15 1 0 1 0 0 0 0 1 3