6890120 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 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 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 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 18 20 22 22 22 23 23 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 32 33 33 34 34 35 17 14 17 18 7 19 21 18 19 20 23 21 24 27 9 11 15 10 36 37 12 38 39 14 40 41 13 42 43 15 44 45 46 47 48 17 19 20 22 21 49 50 51 24 25 26 28 52 29 53 30 54 29 55 56 31 32 33 57 34 58 35 59 35 60 61 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 7 -1 3 27 30 54 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 2.408 2.463 -1.5153 0.4341 -0.6013 -3.0099 -2.4204 6.1652 6.7357 8.2564 4.6765 8.9375 8.433 3.9119 6.9461 0.4131 1.8419 1.7265 -0.1664 -0.6163 -1.8003 2.4972 -1.7961 -2.9908 -1.8617 -4.1914 -3.6454 -3.072 -4.2418 -4.6846 -5.9574 -4.3613 -6.9389 -5.343 -6.6317 6.2795 6.4829 8.5097 8.6316 4.3621 4.4015 8.7385 10.0241 8.7281 8.9133 4.2007 4.1833 6.5023 3.3184 1.833 2.8871 -0.9526 -5.1201 -3.9719 -3.0968 -5.1916 -6.2089 -3.3661 -7.9424 -5.1042 -7.396 -1.8052 0.5541 0.4624 1.8336 -2.9275 -1.4345 1.4559 0.5834 -0.5561 -0.6895 0.5826 0.6715 1.6038 0.5842 1.5451 -0.6214 -0.7203 1.7595 0.6258 -1.5762 -0.8777 3.056 -3.5162 -2.7752 -4.9061 -3.4619 1.2779 -5.5799 -4.8547 2.3168 2.0721 3.5105 3.0532 4.4915 4.2627 -1.5034 -0.4036 -1.167 -1.3466 1.4294 -0.311 1.1202 0.556 2.6314 1.3468 1.447 -0.2991 2.3407 3.0845 3.8993 3.1864 -5.4915 -2.9084 0.3788 -6.6653 -5.3668 1.134 3.7132 2.8752 5.4335 5.0265 -0.4976 -0.483 0.0398 -0.2028 -0.1155 0.218 0.1695 0.4617 -0.3457 -0.2279 0.6463 -0.3083 0.7933 -0.6732 0.9841 -0.2255 -0.4138 -0.3734 -0.1365 -0.0998 0.0637 -0.4612 0.036 0.2015 0.0298 0.3529 -0.2405 0.182 0.3443 -0.0918 -0.5763 0.5288 -0.4357 0.6694 0.1871 -0.0343 -1.402 0.7274 -1.0206 1.2669 1.2227 -1.29 -0.2259 0.5526 1.745 -1.2807 -1.2632 1.5769 0.2557 -0.2458 -1.4746 -0.0964 0.4813 -0.7878 0.1736 0.464 -1.0625 0.9131 -0.8111 1.1545 0.2968 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0069228800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.1376 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.042 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18265616670623743812 10190206 1 18340475721957970439 10411042 1 17977947122833097211 10940486 97 18261116304542206316 11007060 377 18271531901351604321 11136131 41 17899696761320881459 11297750 10 17984696990191784697 11443803 9 18259981540502833385 11445158 3 14201699557834968934 12107183 9 18334007264480772312 12788726 201 18045217408814488851 12925494 130 18341607101757701122 12977781 61 17987821643013593294 13008946 267 17764595317798726441 13248334 5 17690279305734513691 13540713 4 18201173078448804462 13540713 5 17896612871628660828 138480 1 17184753494831257727 14394314 77 18260263050124404488 14415360 78 18264475214202852949 14790565 3 18266182730217474181 14937079 2 17977667511708532750 15439362 3 18196935461634316471 15530121 191 17985544701601476528 15890870 6 18338796698582809757 15927050 60 18338795620013184079 19301679 30 18049164667873991714 19319366 153 18054503618051599981 21424621 283 18269553853773586993 21639891 77 18130227185028712129 23522609 53 17749688375983925188 23929065 36 18269260439003564979 335352 9 18410011018535801452 3504750 166 17984425402046257319 3534868 343 17396988332256964605 4073 2 18411418419505038966 4144715 1 18265899236711369832 4403749 210 18335702707363956793 4409770 3 18336826494357782211 563151 97 18053948346993860881 6009941 240 18343301466582962680 6376802 90 18341621403572204526 6669772 16 18268995276460649663 6691757 9 18413393116070562825 6698420 124 18199756846946787929 9831232 110 18271257063007039862 9896288 288 18334860549554481187 9961470 85 18268993098917803402 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 684.53 21.57 7.25 0.77 43.72 7.2 -0.04 -18.9 -1.89 -20.09 -0.97 0.37 -0.21 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1526.312 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 4 9 6 12 10 3 7 15 2 5 14 11 16 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.57 11 0.14 13 0.14 14 0.3 15 -0.29 16 -0.09 17 0.72 18 0.45 19 -0.03 2 -0.42 20 0.26 21 0.11 22 0.06 23 0.31 24 0.31 25 -0.15 26 -0.15 27 0.3 28 -0.15 29 -0.15 3 0.51 30 0.09 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.58 48 0.15 5 -0.57 52 0.15 53 0.15 54 0.06 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 7 -0.65 8 -0.28 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 5 acceptor 1 7 acceptor 3 3 6 21 cation 5 3 16 19 20 21 rings 6 2 4 16 17 18 19 rings 6 23 24 25 26 28 29 rings 6 30 31 32 33 34 35 rings 6 5 6 20 21 23 24 rings 6 8 9 10 12 13 15 rings 35 0 0 0 1 1 0 0 1 1