3580504 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 16 8 8 8 8 7 7 7 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 2 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 13 13 15 15 16 16 17 19 19 20 21 21 22 22 23 24 25 25 25 16 18 11 12 12 14 23 25 9 10 12 14 18 30 17 18 11 13 14 26 27 15 19 28 20 29 17 21 22 20 31 32 23 33 24 34 24 35 36 37 38 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 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 2.7872 -5.1261 -3.5646 -1.0375 7.4425 -3.3237 0.2714 1.9181 -4.0891 -2.0973 -5.1635 -3.9446 -3.9285 -0.9108 -6.1431 3.9535 3.2976 1.5868 -4.9094 -6.0075 5.3485 4.0676 6.0869 5.4568 8.0288 -2.1325 -1.9754 -3.0845 -6.9868 0.2199 -4.8257 -6.7573 5.7862 3.5855 6.0421 7.6951 9.1102 7.866 0.6461 1.2435 2.9061 0.1727 -0.4877 0.8081 0.6617 -0.0346 -0.3371 0.9469 -0.0504 1.7615 -1.5677 0.5424 -0.9845 0.146 -0.1801 0.3836 -2.5306 -2.2416 0.0498 -0.6175 -0.3858 -0.7156 -0.1351 0.3522 2.0025 -1.7963 -0.7595 0.9846 -3.5159 -3.0073 0.3198 -0.8778 -1.0533 -0.8002 -0.2752 0.9214 -1.7334 0.9531 0.6059 0.8749 0.3099 -0.3995 -1.0135 0.5976 -0.3621 -1.1437 0.4552 0.391 -0.9638 -0.2878 0.7181 -0.5661 0.6248 -0.5718 -0.7118 0.1222 -0.6946 1.7246 0.4087 1.6035 -0.9412 -2.0618 -1.4128 -1.6033 1.3599 -1.9767 -1.163 0.3032 -1.6482 2.6626 2.4551 -1.7451 -0.8414 -1.1798 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0036A25800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.3387 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.785 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17274819186028355914 10299344 5 18260832600803970338 10319926 262 18202273693465859305 11315181 36 18334577949680823565 11524674 6 17060338547989054839 11545043 162 18060413620865622016 12091667 2 17167582665635576717 12166972 35 18333733541899327988 12236239 1 18113901563022118948 12516196 113 18113334215634246004 12596602 18 18411416215833765528 12616971 3 17894638049802274989 13288520 33 18261109686614053621 13583140 156 17703497818905998149 13668630 136 16877943853949156987 14251764 18 17967535683977769582 14849402 71 18336833116992326084 14856354 85 18341897419829624215 15183329 4 17313100869567274962 15188451 53 18341042012915984079 15348495 7 16988273291549875050 15352257 5 18272092669594184006 15419008 47 17489869328121348160 15716309 27 18114180821980132586 17349148 13 17821449058161961809 17780758 139 18411980256982893845 17844677 252 18202003247986594976 17857418 61 17967248702235878459 17913733 40 16415484847879887447 18927931 339 18343861135070405367 19377110 9 18335139833896935852 19489759 90 18272651238300427345 20028762 73 18113613491451025762 21033648 29 16415185737914807977 21150785 3 15791730823727354974 21623969 137 16128380388904272046 21792961 116 16558476288950693172 220451 1 18335419033004872226 22061861 79 15285355124120995251 2303208 19 17346887740838667438 23081809 10 17458059327432554232 23402539 116 17530680992099229149 23522609 53 17897192185260111668 23569914 152 14568097406919315875 314194 84 17312818247886712368 3178227 256 16415761934402113406 351380 3 18113051653545395823 397830 11 17631720703333117322 4015057 19 16515696575387413781 4325135 7 18259985972423863703 4938544 92 18337668603794497005 5104073 3 18273212036291078777 5364581 5 17416390168506283081 559249 180 18260263050097647519 59755656 520 15482666892519944662 6691757 9 18343308038357633969 7495541 125 18342174505107301344 9953998 17 18060703892599876203 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 479.92 20.82 1.84 1.37 17.03 0.08 0.04 -7.48 1.52 -4.35 0.06 1.05 -0.03 -1.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1052.757 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 45 57 55 12 40 36 44 50 32 48 13 49 43 31 14 16 56 42 39 38 11 34 6 15 53 22 51 41 54 21 18 10 52 5 17 9 23 47 46 29 27 7 1 37 24 26 35 28 25 30 33 8 20 3 4 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.08 10 0.36 11 0.08 12 0.78 13 -0.15 14 0.57 15 -0.15 16 0.04 17 0.23 18 0.44 19 -0.15 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.28 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.36 6 -0.48 7 -0.49 8 -0.57 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 8 16 17 18 rings 5 2 6 9 11 12 rings 6 16 17 21 22 23 24 rings 6 9 11 13 15 19 20 rings 25 0 0 0 0 0 0 0 1 3