1067700 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 16 16 8 8 8 8 7 7 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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 20 21 21 22 22 23 23 24 24 25 25 26 12 17 19 9 13 18 38 18 20 17 19 37 19 20 39 10 14 15 11 27 28 12 16 13 29 30 31 32 33 34 35 36 17 18 21 22 23 24 40 25 41 26 42 26 43 44 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 -1.7315 0.914 -5.6167 -0.1087 -2.2353 2.6965 0.406 2.656 -5.706 -4.4559 -3.2087 -3.2674 -4.5279 -5.9028 -6.9522 -1.8658 -0.9604 -1.4612 1.2888 3.274 4.7585 5.4305 5.4199 6.825 6.8145 7.5169 -4.5199 -4.42 -4.7535 -4.4653 -5.0222 -6.7374 -6.1088 -6.8813 -7.0946 -7.8515 0.8285 0.1158 3.2525 4.9063 4.9168 7.3721 7.3543 8.6028 1.8606 2.819 0.993 -2.2119 -2.9855 -1.0975 0.3812 1.022 -0.1404 -1.0418 -0.222 1.132 1.9033 0.3081 -0.9214 -0.6698 0.3621 -2.0281 1.3555 -0.13 -0.122 -1.3253 1.0885 -1.3179 1.0957 -0.1075 -1.5917 -1.7779 2.5168 2.5648 0.8219 1.0143 -0.5458 -1.2107 -1.8267 -0.3008 -0.5344 -3.1501 1.728 -2.2756 2.0449 -2.2546 2.0374 -0.1019 -0.452 1.1807 -0.8369 0.3683 0.3737 -0.6413 -0.0598 0.3578 0.0545 -0.1163 -0.1692 -0.4198 -0.6009 1.5116 -0.3846 -0.0089 -0.1385 0.2533 0.4456 -0.1548 -0.1228 -0.0556 -0.1619 -0.0258 -0.1322 -0.0642 -1.0645 0.694 0.2774 -1.4709 1.9099 1.5886 2.1659 -1.4395 0.2147 -0.2964 -0.185 0.5462 0.7785 -0.02 -0.2571 0.0279 -0.1718 -0.0431 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00104AB400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.6355 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.054 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18343586243693126596 10411042 1 17975135654742758299 10835480 77 18340481270818872000 10906281 52 18059031530729008964 11315181 36 17846781831651309944 11524674 6 17131832088066298495 11646440 116 18202568375556637112 11719270 70 18272366443989808446 12166972 35 18260270742031225196 12236239 1 17313383413795442212 12516196 113 18059853974312003736 12788726 201 18129658578677377200 12838862 33 18336528478496397268 13402501 40 18413107255931736014 13533116 47 18131069282603747698 13685833 64 18413389839073487832 14251752 14 18334010575657600360 14251764 18 18272653462829709997 14617045 38 18410295809242737618 14849402 71 18059015106674499193 14933364 13 18408041806137092940 15021287 119 17312828199146764853 15183329 4 18409164398634235650 15849732 13 17603586335160849815 18608769 82 18335423512751162267 21236236 1 18342177717906518441 21267235 1 18410859866859799885 21279426 13 18267585702031204879 22224240 67 16128649752816883102 23198884 109 16443066084225069096 23522609 53 18126875830379991377 23559900 14 18270110352511978721 3004659 81 18333731300310774218 3178227 256 18335715944220548177 335352 9 18411134762521334071 3383291 50 18411980273620016147 34797466 226 17988650718463649804 350125 39 18409166597995360925 3545911 37 18409449185389258644 4073 2 17968099780946227570 4325135 7 18261395568538686924 437815 12 18202847664331956496 5283173 99 18336825299998346636 59755656 215 18410857625330178174 59755656 520 16515683363946374042 6138700 20 18410855443296575695 7226269 152 18272090470058796625 999808 66 18040727978136379099 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 509.33 19.53 2.43 0.86 15.79 0.07 -0.17 2.4 1.14 -0.55 -0.41 -0.72 -0.26 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1074.014 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 8 7 12 15 17 24 5 19 13 22 4 14 21 10 16 3 2 9 25 11 20 6 18 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.54 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.56 37 0.37 38 0.5 39 0.37 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.57 7 -0.49 8 -0.49 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 4 5 18 anion 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 21 22 23 24 25 26 rings 6 3 9 10 11 12 13 rings 26 0 0 0 0 0 0 0 1 11