51712 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 8 8 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 14 19 6 7 8 9 13 14 11 19 46 15 16 20 17 18 21 11 22 23 10 24 25 12 26 27 28 29 14 30 31 19 32 33 34 35 36 37 38 39 40 41 42 43 44 45 2 2 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 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 -3.6496 -1.3401 3.2675 -3.6077 -0.056 4.0017 4.0703 1.9886 -4.3612 -5.6789 1.2051 -5.2994 -2.3989 -4.0993 4.2678 3.2056 4.3398 5.3747 -1.2299 4.948 3.5756 1.9985 1.3646 -3.8312 -4.4917 -6.1813 -6.3571 1.7017 1.0143 -4.9954 -6.1094 -2.2042 -2.5252 4.3687 3.4895 5.2668 2.8539 3.8462 2.3481 4.4558 5.3247 3.5371 5.1993 5.8563 6.1097 -0.0716 -1.8868 0.2095 -0.0419 0.3602 1.1686 -1.297 1.0851 -0.0945 1.1913 0.4536 1.1885 -1.0097 0.8361 -0.941 -1.5543 -2.4407 0.945 1.1506 0.6772 -1.2944 2.0376 -0.2948 -0.8893 1.243 2.1968 0.6425 0.7628 2.0768 1.3434 -1.4723 -1.5834 0.2301 1.884 -2.649 -1.3657 -1.2575 -2.1879 -3.3254 -2.7515 1.9884 0.56 0.6227 1.0742 2.1208 0.3942 1.5306 -1.0451 1.0978 0.5813 -0.3445 -0.5854 0.408 0.1024 -0.1151 0.5642 0.6928 0.1203 0.4996 -0.9814 -0.4156 -1.0724 1.0286 -1.3931 0.8905 -0.0327 0.9582 0.3124 -1.1874 0.3108 1.5203 0.1543 1.6455 -0.1125 -0.2757 1.1885 1.4437 0.0429 -1.8726 -1.2695 -1.1711 -1.8098 -1.3947 2.0353 1.1303 0.4227 -1.7364 -1.665 -2.0554 1.9697 0.7162 0.5974 -1.5348 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000CA0000000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 57.9651 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 10952052238648420484 11128504 68 16588314881589466711 11287383 113 16226051123428008501 12107183 9 17764030168631418249 12596602 18 17846780736397583522 12616971 3 18410566271585808142 12788726 201 17774731869986623401 13073987 5 18410576163095814881 13167823 11 18411700976206905259 13533116 47 18060422374320343770 13551218 46 18410576163486399447 13675066 3 16271926021514756533 13955234 65 17561078091246545726 14251764 18 18343871022522860065 14341114 176 18131074826704790097 146900 427 18201150057560858032 15537594 2 18410296929844197191 17834072 33 18411140259589271416 17844677 252 18335144150397318093 1813 80 17603590716286084685 20281475 54 18409725149316539885 20300324 65 11025798700317097855 20645477 70 18409732816434536894 21033648 29 14979674347622471201 212847 35 12607406598538348504 220451 1 18411991260309291501 22224240 67 18336256947371498424 22485316 2 18411416206821583941 22950370 63 18409735049469371205 23402539 116 17240473711120574429 235170 7 15647049331123268095 23559900 14 17489314078996418796 239999 70 18413112749712093278 300161 21 18343858922576899501 3004659 81 18410577245533029102 33824 294 18333446535178254986 351380 180 9799691493514174987 351380 3 18408324358728822447 4340502 62 18411414034364418616 5104073 3 18341046311550649800 542803 24 16988846089704959560 5924683 9 17274530040773208031 633830 44 17095520656592775305 88748 71 17826227389710398738 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 364.33 14.5 1.91 1.13 6.68 1.01 -0.14 1.27 1.33 -1.37 0.06 -0.52 0.1 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 719.77 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 220.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 28 7 19 21 24 22 6 31 18 26 5 15 9 12 13 23 29 8 30 20 32 2 11 17 14 1 10 16 25 4 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.57 11 0.3 12 0.06 13 0.36 14 0.57 19 0.57 2 -0.57 3 -0.81 4 -0.66 46 0.37 5 -0.73 6 0.27 7 0.27 8 0.27 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 donor 3 6 15 16 hydrophobe 3 7 17 18 hydrophobe 5 4 9 10 12 14 rings 19 0 0 0 0 0 0 0 1 4