789711 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 17 8 8 7 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 2 3 4 4 4 5 5 6 6 6 7 7 8 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 22 9 15 5 7 11 9 10 8 15 31 8 12 9 13 14 25 26 27 28 29 30 17 32 18 33 16 20 21 19 34 19 35 36 22 37 23 38 24 24 39 40 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 2 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 7.339 -1.196 2.0941 -2.0779 -2.47 1.1158 -0.6857 -0.15 -1.3179 -3.7717 -2.8162 0.0641 -4.1777 -4.6595 2.1825 3.4988 -5.4589 -5.9408 -6.3404 4.6491 3.5283 5.8848 4.764 5.9422 -2.3427 -2.8371 -3.8526 1.0177 0.2183 -0.4898 1.2255 -3.5329 -4.3764 -5.7728 -6.625 -7.3379 4.6056 2.6429 4.8096 6.8979 0.8234 -1.8105 1.4927 1.5336 0.1879 -0.136 1.5554 0.3306 -0.598 -0.2609 2.5086 2.8409 -1.5568 0.5891 0.4736 -0.2041 -1.9985 0.1474 -1.1463 0.5493 -1.5662 -0.0878 -2.2032 -1.4642 2.6446 3.475 2.2166 2.8141 3.1154 3.664 -1.0613 -2.2402 1.5918 -3.0036 0.8081 -1.4903 1.6225 -2.1902 -3.2765 -1.9745 0.2869 -0.5277 0.9638 -0.2845 -0.3434 -0.3793 -0.2385 -0.3486 -0.4509 -0.007 -1.0812 -0.1309 -0.3402 0.6596 0.2838 0.1618 -0.0097 0.9901 0.6555 0.2703 -0.0551 0.1568 -0.1687 -0.0628 -2.0606 -0.567 -1.2719 -0.666 0.9169 -0.5943 -0.7797 -0.8831 0.967 -0.2757 1.5144 0.913 0.436 -0.1014 -0.3297 -0.1512 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000C0CCF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 96.1901 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18337102458864838528 10299344 5 18341617027348117498 11089746 13 9511462217116586714 11315181 36 18272653472247787371 11524674 6 16773797004396340647 11578080 2 16771808100121648034 12107183 9 18342469097689685441 12166972 35 17676211269099431652 12236239 1 17676207953057553028 12516196 113 18410857672284291192 12596602 18 17489588991110399986 13073987 5 18336542716924737906 13288520 33 18334857234376830231 13402501 40 18411983559116905914 13551218 46 18341613689689407079 13685833 64 18408325501095008947 13862211 1 18410856590374883127 14251732 16 18411982477296194240 14251764 18 18130788979361623247 14341114 176 18342460326601023224 14617045 38 18342460352951433014 15196674 1 18339075987304199878 15461852 350 16702297958798250605 15927050 60 17622445360954926564 16110190 28 18272089430523600190 17492 89 18193835934667771106 17780758 139 18202285801780318505 17844677 252 18336270059242040572 1813 80 17676486159311061117 18335252 98 18408889542713759482 18608769 82 18411134770958716442 19141452 34 18131067173004659463 200 152 13695586650276533860 20157964 124 7997975678322528768 20567600 254 11167947943937421817 21049683 271 18337957904418106380 21236236 1 18410855417880446709 21267235 1 18341899555045522430 21623969 137 18131354085758080950 22950370 63 18410858758678882401 2297311 6 18411989027010680956 23198884 109 9367345925297478299 23402539 116 18413665812255023887 23522609 53 18194434192809068860 23559900 14 18336818771115105417 23845131 108 17333944053771392801 2838139 119 8862944965696652795 3004659 81 18113337518421541302 335352 9 18410009936757398061 3383291 50 17968384567137716995 350125 39 18413389838852084656 3545911 37 18413669111280458876 4073 2 18262240048823800674 4093350 32 16056602106150501160 4214541 1 18338232661801403628 4325135 7 18333734637468721516 465052 167 18272092699363055558 5104073 3 18270110207120816400 57724786 102 15194985211694633090 59682541 35 18339636846083276384 59755656 215 18335137540764357551 59755656 520 11455889139793952929 999808 66 17895207636023819443 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 469.1 17.46 2.44 0.82 8.65 0.65 0.03 -6.68 3.51 -0.66 -0.42 -0.49 0.14 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1011.904 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 258.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 18 14 11 10 17 3 5 7 4 2 15 12 6 8 16 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.18 10 0.12 11 0.37 12 0.14 13 -0.15 14 -0.15 15 0.54 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 3 -0.57 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.49 40 0.15 5 -0.16 6 -0.54 7 -0.04 8 0.12 9 0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 2 acceptor 1 3 acceptor 1 6 donor 5 4 5 7 8 9 rings 6 10 13 14 17 18 19 rings 6 16 20 21 22 23 24 rings 24 0 0 0 0 0 0 0 1 2