1251121 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 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 6 1 1 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 20 20 21 22 22 23 23 24 24 25 25 26 26 27 12 17 19 9 13 18 20 18 21 17 19 38 19 21 39 10 14 15 11 28 29 12 16 13 30 31 32 33 34 35 36 37 17 18 40 41 42 22 23 24 25 43 26 44 27 45 27 46 47 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 1 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 45 46 47 -1.7513 0.8923 -5.6341 -0.1048 -2.2578 2.6854 0.3908 2.6391 -5.7195 -4.4668 -3.2222 -3.285 -4.5479 -6.9637 -5.9169 -1.8778 -0.9755 -1.469 1.271 0.3707 3.2603 4.7447 5.4206 5.4023 6.8152 6.7967 7.5032 -4.4295 -4.5298 -4.4877 -4.7748 -6.8925 -7.1031 -7.8647 -5.0375 -6.7534 -6.1201 0.8165 3.2338 -0.04 0.1028 1.46 4.8992 4.8961 7.3654 7.3334 8.589 2.0019 2.9028 1.1386 -2.0768 -2.8643 -0.9332 0.5145 1.145 -0.0295 -0.9196 -0.0947 1.268 2.0421 -0.7961 0.3604 -0.5445 0.4945 -1.9109 1.4707 -3.4115 0.0161 0.0273 -1.1756 1.2403 -1.1649 1.251 0.0484 -1.6863 -1.4322 2.7376 2.6197 -1.0432 -1.7249 -0.1822 0.8605 1.0606 -0.5193 -0.3935 1.8355 -3.8185 -4.043 -3.3755 -2.1282 2.1982 -2.1012 2.1953 0.0567 -0.3952 1.2731 -0.8125 0.2606 0.2355 -0.7035 -0.0628 0.3788 0.0334 -0.1735 -0.1944 -0.3912 -0.541 -0.4357 1.5072 -0.0527 -0.1417 0.1554 0.4803 0.4688 -0.1793 -0.1477 -0.1277 -0.1391 -0.0977 -0.1091 -0.0884 0.6077 -1.1425 -1.3842 0.361 -1.5013 0.1273 -0.3227 1.9252 1.6124 2.1273 -0.2257 0.827 1.3975 -0.3833 0.5522 -0.1291 -0.1966 -0.0807 -0.1117 -0.067 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0013173100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.9234 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.843 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18272655649036862720 10411042 1 17831583442068562547 10835480 77 18341326808166658680 10906281 52 18059032643241641644 11315181 36 17775568662554173872 11524674 6 17060337443971138439 11578080 2 13828751720995720601 11646440 116 18202568375540838840 12166972 35 18261115166945604348 12236239 1 17603302640081711412 12516196 113 18060698399236958392 12788726 201 18129941161797874224 12838862 33 18336809953441452916 13402501 40 18413107260253109532 13533116 47 18130506336992682010 13685833 64 18342176669960534024 14028597 1 17916598544035815211 14251764 18 18272934937811818853 14394314 77 18340210678619545641 14790565 3 18410015394722347257 15021287 119 17385447647879327045 15183329 4 18410008827869812922 15849732 13 17748827427306510422 15927050 60 18407755949899193066 18608769 82 18336549412652717075 18681886 176 18334007319756418145 19611394 137 17677911187159028299 20721686 56 18334861571535105707 21236236 1 18411699928314474135 21267235 1 18408605894610171469 21279426 13 18267867177092305061 21360443 120 18040436556343283226 23522609 53 18127438784675911281 23559900 14 18270954781768778488 249057 3 18260269681453488132 3004659 81 18334294250279922330 3178227 256 18336560373414063865 335352 9 18411418444467734599 3383291 50 18412261748406751283 350125 39 18409448094209531237 4073 2 17968662735210290994 4258327 124 17604732078645067532 5265222 85 18262806284489999988 5283173 99 18409445856911534056 59755656 215 18410012104866894062 59755656 520 18186795902626122407 6138700 20 18411981338628928167 7226269 152 18272371953514685041 999808 66 18041290932395421137 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 529.91 18.8 2.84 0.86 14.43 1.01 -0.19 -0.31 1.58 -0.43 -0.59 -0.64 -0.27 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1111.968 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 31 14 41 36 42 28 20 5 27 40 24 15 33 25 22 8 43 19 16 6 39 34 32 3 26 13 7 4 30 21 44 35 37 29 38 23 9 17 12 11 18 10 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 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 0.28 21 0.54 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.56 38 0.37 39 0.37 4 -0.43 43 0.15 44 0.15 45 0.15 46 0.15 47 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 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 22 23 24 25 26 27 rings 6 3 9 10 11 12 13 rings 27 0 0 0 0 0 0 0 1 11