60370590 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 8 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17 18 18 18 19 10 5 8 10 11 16 18 13 19 6 9 20 7 21 22 8 23 24 25 26 12 13 11 14 15 27 28 17 29 19 30 17 31 32 33 34 35 36 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 5 2 6 9 20 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 1.7665 -0.2657 2.3977 -1.8368 -1.113 -2.4009 -2.4699 -1.0113 -1.3763 1.089 1.7677 -1.4024 -1.5975 1.8969 -1.6454 2.9277 2.6306 2.4975 -1.8545 -0.6295 -2.2956 -3.3011 -3.0778 -2.8972 -0.8034 -0.681 -1.2447 -1.59 1.5303 -1.6713 3.471 2.9171 1.5124 3.2167 2.839 -2.0482 2.4083 1.7481 -0.5165 -2.8402 0.8764 1.69 2.579 2.9044 -0.4902 1.6107 0.4071 -0.6725 -1.5963 -0.0019 -1.9374 -1.5085 -1.2139 -0.4678 -2.9787 0.748 2.3293 1.0816 3.475 2.0193 3.088 3.7746 0.151 -1.5169 0.5177 -2.1029 -2.3376 -1.8048 -0.2445 0.3106 -1.4365 -3.9845 -0.8757 0.0463 -0.524 0.6099 0.8802 1.0766 -0.1598 -0.4331 0.2775 -0.2306 0.2686 -1.1007 1.0822 1.5775 -1.6247 0.2592 1.5716 -1.9661 -0.7348 1.853 1.9626 1.2082 -0.0065 -0.9998 -1.4915 0.1451 -1.7905 2.1648 2.4518 -2.6956 -0.1739 2.4301 -2.3828 -2.2326 -2.3399 -1.0927 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03992E9E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.6139 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11321824 6 18337108956100453856 12553582 1 18050850219214871699 12592029 89 17905885882230278449 12633257 1 17837170872244020818 13538477 17 18113911411556019952 15309172 13 18051982419838880625 15375462 175 17907034888644318512 15852999 172 17558815213862585932 15881359 60 18059853939767389199 16752209 62 18337668620873418035 16945 1 18189908517128294881 18981168 100 13623520243050286220 20645476 183 17751946638878838604 20645477 70 16901301058889956935 20691752 17 15804990598788016689 21731516 1 18339928245806637546 2255824 54 16899612208986773471 23419403 2 16899540499796379808 23559900 14 18056760919887462766 23728640 28 18194105327173374466 257057 1 18124006160801825203 3060560 45 17978211773931863861 34934 24 18051989296355620145 465052 167 17898036571856810585 5845 1 12758592754102447907 81228 2 18341880918554495907 8272917 22 17114676662063730283 90525 40 17900832543467540672 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 370.2 4.26 3.59 1.59 2.18 1.13 0.19 -0.4 -0.43 -2.79 0.73 0.64 0.42 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 799.995 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 203.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 79 33 61 14 81 62 18 31 58 74 65 39 47 55 30 20 22 78 70 44 17 10 19 40 15 59 4 43 35 69 56 1 36 23 80 3 82 66 16 37 6 60 45 73 67 51 5 71 13 9 49 68 72 28 57 26 50 64 42 77 21 48 38 75 54 29 27 63 52 25 11 41 76 32 12 24 46 8 34 7 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 0.71 11 -0.24 12 -0.15 13 0.16 14 -0.15 15 -0.15 16 -0.3 17 -0.15 18 0.26 19 0.16 2 -0.66 27 0.15 28 0.15 29 0.15 3 0.05 30 0.15 31 0.15 32 0.15 36 0.15 4 -0.62 5 0.44 8 0.3 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 3 cation 1 4 acceptor 5 2 5 6 7 8 rings 5 3 11 14 16 17 rings 6 4 9 12 13 15 19 rings 19 1 0 1 0 0 0 0 1 1