12523 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 6 12 21 4 7 13 22 5 23 24 5 25 26 27 28 8 29 30 10 31 32 9 33 34 11 35 36 14 37 38 16 17 39 40 41 42 45 46 47 15 43 44 18 19 48 20 49 50 51 52 53 54 55 56 57 58 59 60 61 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 6 12 21 3 1 2 4 7 13 22 3 1 11 9 16 17 39 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 -1.9064 2.3281 -0.3685 1.7155 0.183 -2.6175 3.8672 -4.1423 -4.7778 4.6028 -6.3145 -2.3287 1.893 6.1123 6.9486 -6.8436 -6.855 6.5337 8.4507 -6.4805 -2.1834 1.9579 0.0907 -0.0579 2.0264 2.1233 -0.2133 -0.1564 -2.3634 -2.2617 4.2485 4.1164 -4.5702 -4.3695 -4.3494 -4.5044 4.2195 4.4218 -6.7071 -1.7673 -3.3895 -2.1494 6.4837 6.2873 2.4207 0.8218 2.0922 6.7623 -6.5136 -7.939 -6.4312 -6.6044 -7.9455 5.5099 7.1829 6.599 8.7627 9.0241 8.7185 -5.3965 -6.8993 -6.8836 1.799 -1.1548 1.7011 0.2213 0.2978 0.8398 -1.0679 0.808 -0.2146 -0.6705 -0.2817 3.2564 -2.2359 -0.5556 -0.1062 -0.5477 -1.3136 1.2716 -0.1411 -1.9054 1.5184 -1.4541 2.4022 2.0196 0.5339 0.9637 -0.4021 -0.0416 1.1114 -0.1834 -2.0394 -0.3491 1.7944 0.5581 -1.2055 0.0411 0.2905 -1.409 0.6983 3.9282 3.403 3.569 -1.5312 0.1455 -3.176 -2.4426 -1.9379 -0.8242 0.2418 -0.4737 -2.3081 -1.0218 -1.3875 1.2658 1.59 2.0258 -1.1418 0.1201 0.5645 -2.0375 -2.7258 -1.9917 -0.7048 -1.1277 -0.5845 -0.7964 -0.857 0.2732 -1.241 0.1109 1.0596 0.0452 0.9544 -0.4843 -0.1353 -0.2036 1.01 -0.4691 1.9507 1.5262 0.7283 -1.0547 -1.7294 -2.1176 -1.2931 0.4189 0.2078 -1.4944 -0.1167 -1.8429 1.3054 0.1173 -1.5817 -2.0326 0.3179 -0.9304 0.8639 2.0916 0.3974 0.8335 1.2583 -1.1428 -0.7077 0.55 -0.5435 -1.0302 -0.3279 -0.2243 0.899 1.8199 -1.1525 -0.4488 1.7789 2.9765 1.8847 1.9117 2.3491 0.7348 0.4115 1.624 -0.0654 -1.1165 -0.4652 -2.0692 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000030EB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.9576 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.376 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18411134749879206936 106641 1 17275103946897849087 10669705 162 11530760367197472360 11211813 128 18341897381528541158 11724838 91 18413105078953009812 12596602 18 17274831211963554979 12670543 26 11458425734593490652 12730499 353 17989209197371836390 12838862 33 18335410262998333663 13177829 20 17418093234697558055 13914758 101 13984657036163671935 13964095 4 10231751193756770380 14251732 16 18131631179493193758 14251752 14 15068336817939959143 14251757 52 14692579809873915496 14461889 52 18409729526325889002 14647877 103 14261083047559715499 14849402 71 17203322377317808552 15183329 4 8646775486692216540 15188451 53 17312821563786165248 15475509 8 9655580733850509074 15690457 1 16515683347599642554 15728490 51 17988920110895458167 1768 4 17632005434602238640 17834072 8 8430311338371128020 190975 80 18272086119267137194 20621476 91 18040434365387339236 21307412 95 10881685651103989400 21585482 111 9942991948798523227 22079108 93 18343016680180997294 2215653 11 11314312746031630420 22224240 67 18272367581691697046 3014063 24 15502650474085536864 38570 142 9295293833244915325 5104073 3 18195529186478474048 54076057 127 16917354706518911926 5911458 16 14907903799281575722 59682541 35 18411135866391369136 59682541 52 11746928806898723432 5969126 39 18187641389014375469 9689198 14 14836408038320909490 9953998 17 17704357671780656971 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.59 24.6 2.31 1.44 12.09 1.23 0.4 -8.25 10.89 -2.14 -0.53 -0.53 -0.27 1.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 748.662 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 265.1 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 29 18 27 8 5 22 35 31 25 36 11 28 15 19 39 40 16 2 13 24 10 34 33 9 38 23 6 4 37 20 17 26 7 3 12 14 21 32 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 0 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 12 hydrophobe 1 13 hydrophobe 1 17 hydrophobe 1 20 hydrophobe 3 15 18 19 hydrophobe 20 3 0 3 0 0 0 0 1 1