11350583 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 8 8 8 8 8 7 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 23 24 24 25 25 26 26 26 27 27 27 28 30 30 30 13 20 15 27 17 50 22 30 28 60 29 61 10 16 23 9 10 13 14 11 15 31 12 32 16 17 22 15 19 33 18 34 20 21 35 36 37 38 18 39 40 41 21 24 42 43 25 44 45 26 46 47 28 48 29 49 51 52 53 54 55 56 29 57 58 59 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 8 9 10 13 14 1 1 9 8 11 15 31 1 1 10 7 8 12 32 3 1 11 9 17 16 22 2 1 12 10 19 15 33 2 1 13 1 18 8 34 2 1 14 8 21 20 35 2 1 15 2 12 9 36 2 1 17 3 11 18 39 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 -0.2732 -0.6453 -4.523 -3.5091 5.5396 5.8485 -1.3008 -0.3526 -1.0759 -0.077 -2.4916 0.666 -1.1377 0.9952 -0.0757 -2.2916 -3.2712 -2.5133 2.0706 1.0602 2.2212 -3.3544 -1.022 3.1877 3.4988 -2.2858 0.3403 4.4565 4.6116 -4.296 -1.185 0.5736 0.7044 -1.2761 0.9126 0.6075 -2.0058 -3.2624 -3.4934 -3.0544 -2.4816 1.4008 1.7132 -2.9018 -4.3375 -0.3163 -0.5621 3.0631 3.6282 -5.1361 -2.953 -2.8386 -2.0208 0.6162 -0.1047 1.2247 -3.814 -5.3001 -4.3796 5.2433 6.5 -3.2877 2.6621 -1.0517 1.3344 1.5053 -0.5396 -0.4346 -0.9577 0.3215 -0.5597 0.3392 0.7851 -2.2122 -1.3499 1.4148 0.5071 -0.9953 -2.2784 0.4364 -2.8576 -0.6048 1.5077 -0.1828 1.1426 -0.921 -0.2879 3.599 0.8114 -0.2161 2.3705 0.3396 -1.3006 1.3966 -2.2743 -1.2146 1.6 1.5375 0.3509 -1.0494 -3.1514 -2.4604 -3.4395 -3.0877 2.4817 1.5184 -0.936 0.7986 1.9498 -1.717 -0.4476 0.568 -1.2088 -0.3074 3.4443 4.5963 3.5812 3.3423 2.3775 2.1755 2.1782 0.0466 -0.4214 -0.1113 0.1652 -2.1281 0.7415 -1.1109 1.8489 -0.4426 -0.9083 1.0407 -0.2094 0.7676 -0.7725 -1.1051 -0.4475 1.3224 -0.5187 -0.1616 0.3121 -0.7748 -0.6255 -0.7377 3.259 0.766 -1.0999 4.0958 0.3138 0.2918 -0.639 -2.7105 -1.999 1.5243 1.6707 -1.8635 -2.1925 -1.2889 1.564 1.8057 -1.5924 -0.5501 0.918 -1.6378 0.0739 -0.5383 -0.2519 3.6303 3.4215 1.4831 -1.829 -0.2857 3.9538 3.88 5.1588 1.3592 0.2451 -0.3309 -2.5671 -2.2755 -3.7829 1.3782 -0.6884 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AD323700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 132.3174 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 67.642 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18411413999640943324 10675989 125 17471270874300337605 107951 10 17313384466104465561 10863032 1 18337100164555937943 10948715 1 17895744085527415543 11112241 14 15695445620010196410 11115154 58 16987695954448295781 11315181 36 17561089120859517078 11578080 2 17970633982684642839 11582403 64 17678716995679251679 11725454 13 17895744093874653253 11961588 58 17896297170157327397 12035758 1 18340488992320309347 12236239 1 16917354731475909273 12403259 415 18411981364625397212 12592029 89 18408884031685656714 12969540 114 18337939117491968004 13140716 1 18194121815927285159 13224815 77 18202290221101160174 13583140 156 17895201038684520320 13911987 19 18339374036285633724 14142880 1 17988374705745849121 14790565 3 18270689653422194185 16945 1 18125158221570752063 17349148 13 17561366171450356582 17980427 26 16518475973616167339 200 152 16773793701676661324 20691752 17 18055667008189788942 21033648 29 18339629118646358552 21033650 10 17677061126725291036 22182313 1 18342170102712588316 23419403 2 13597643679609618137 23559900 14 18272931614472431086 238 59 18054778495087703814 2748010 2 18343299309770875982 3380486 145 18264227884204887443 350125 39 18267866279813567493 4340502 62 17700727054315871035 469060 322 18263097654855414059 9981440 41 18262798437247127138 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 577.19 8.22 2.97 2.48 8.78 0.23 2.71 2.17 -2.9 -1 -1.1 -3.13 0.44 2.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1286.551 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.56 10 0.27 12 0.14 13 0.28 14 0.14 15 0.28 16 0.27 17 0.28 19 -0.14 2 -0.56 20 0.28 21 -0.14 22 0.28 23 0.27 24 -0.15 25 -0.15 27 0.28 28 0.08 29 0.08 3 -0.68 30 0.28 4 -0.56 48 0.15 49 0.15 5 -0.53 50 0.4 6 -0.53 60 0.45 61 0.45 7 -0.81 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 cation 5 1 8 13 14 20 rings 6 19 21 24 25 28 29 rings 6 8 9 11 13 17 18 rings 8 7 8 9 10 11 12 15 16 rings 8 8 9 10 12 14 15 19 21 rings 30 9 8 1 0 0 0 0 1 31