2920005 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 16 16 8 8 8 8 8 8 7 7 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 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 14 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 24 24 25 25 26 27 27 28 28 29 13 14 18 16 19 17 20 16 17 25 29 23 13 18 33 18 23 38 12 14 15 13 16 17 30 31 32 21 34 35 22 36 37 39 40 41 42 43 44 24 26 45 26 27 46 28 47 29 48 49 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 24 23 45 26 25 46 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 0.6913 1.1607 4.2244 -0.5743 5.3746 1.1017 -4.7527 -1.8434 2.0103 -0.3152 2.6745 3.0523 2.0672 1.4137 3.5379 4.3075 0.6799 0.9202 5.4364 -1.3651 5.1438 -2.689 -1.5793 -2.6156 -4.9935 -3.8899 -6.2751 -6.9363 -5.9671 4.2777 2.9577 4.0682 2.9168 6.1741 5.8277 -0.8324 -1.537 -0.2843 6.0503 4.3925 4.7328 -3.223 -2.5305 -3.3202 -2.3156 -4.1676 -6.7154 -7.9879 -5.9782 -0.7719 3.8799 1.4324 -3.2995 -0.541 -4.4259 -0.1506 3.5975 1.499 1.8308 -1.8655 -0.5118 0.1669 -2.1415 -2.8618 0.0848 -3.3661 2.3478 2.0891 -4.4935 3.5517 -4.2093 2.4451 1.5155 1.0872 1.9206 1.4696 0.3397 -0.619 -2.3956 -3.5224 -3.4752 1.947 1.9949 1.622 -5.2827 -4.8128 0.8888 4.0853 3.6604 4.0263 -3.4071 -3.87 -5.1022 0.5165 2.9258 2.4179 0.2366 -1.6312 0.9031 1.7132 -0.7357 0.7164 -0.5394 -0.369 -0.9537 0.9377 0.9892 0.6545 -0.3099 -0.0757 0.5673 0.172 -0.9931 -0.4596 0.1356 1.0575 -1.1236 0.714 -1.3823 1.3909 0.6136 0.0736 -0.5374 -0.0286 -0.6242 -1.1619 -1.3444 -1.6492 -1.6442 -0.2576 1.1011 -0.3192 -2.034 1.2556 -0.3196 0.2813 -1.6811 -2.1714 -0.4852 0.8708 2.4198 1.4062 -0.2245 0.2802 -0.3504 -1.3879 -1.7218 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002C8E4500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.6726 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.71 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10316853 100 18341320193251917113 11135609 187 18410011052690116361 114674 6 18341314631585663105 12107183 9 17772474491913111265 13150687 139 18335712658998341268 1361 2 18334859424030235245 13692114 37 17625230367509123160 14767858 380 18413392051024467252 14931854 50 18340482266918365191 15110567 62 18339354172520506739 15250474 111 18053658084555526241 15537594 2 18060128835181386837 16993438 75 18116160037779939795 17138139 8 18129929174459364903 17909252 39 17273413864234843510 19319366 153 18411692171434544606 20028762 73 18126842690770791222 20642791 105 18193280926272169976 20775438 99 17913183619569819333 21054139 6 18341331076904643228 21360443 126 18189609621769389293 23516275 137 17273721830722752423 23522609 53 17986981616336226473 46194498 28 18040995129281977053 463206 1 18268991995284742763 4756261 7 17760047793598875506 484989 97 18337964475290164882 6669772 16 17986098837316342824 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 559.33 13.52 6.47 1.35 14.82 5.04 0.09 -7.41 -9.15 -1.67 2.09 0.02 -0.55 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1149.732 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 89 95 94 59 5 78 34 30 76 90 43 54 48 71 97 39 38 57 83 17 88 24 44 66 98 52 6 92 21 11 86 69 85 28 80 64 26 50 96 22 73 51 56 75 79 93 3 19 72 36 65 87 13 37 12 91 29 68 31 45 10 47 33 15 67 55 84 35 2 58 62 23 41 77 63 16 46 20 32 25 74 14 61 82 8 7 18 70 42 81 4 40 9 60 27 53 49 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 -0.49 11 -0.18 12 -0.09 13 0.1 14 -0.05 15 0.18 16 0.81 17 0.81 18 0.5 19 0.28 2 -0.38 20 0.28 23 0.62 24 -0.14 25 0.09 26 -0.11 27 -0.15 28 -0.15 29 -0.01 3 -0.43 33 0.37 38 0.37 4 -0.43 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.57 7 -0.28 8 -0.57 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 10 donor 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 11 12 13 14 rings 5 7 25 27 28 29 rings 29 0 0 0 1 0 1 0 1 14