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-3.1352 -2.7369 -3.4476 0.872 0.8214 -0.0291 -0.0913 -0.515 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0096A2F500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 208.77 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 87.085 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18124885547357259761 1100329 8 18263933313392954043 11115154 58 17341208871051149879 11513181 2 18058446504543817510 11578080 2 16083051763560445940 12156800 1 18121814748418232782 12422481 6 17845396421489146611 12788726 201 18268690776053234866 13140716 1 18051982703580840667 13642711 20 15874738144539061645 14068700 675 17559655374307184205 14840074 17 18336836285944259552 14955137 171 18337964505038659066 15297060 5 18131076982983848274 17492 54 17913179015924475989 22121540 332 16693357725945511571 23419403 2 16734125611121570136 2818148 4 17904212764376082539 35225 105 17701797926621616612 469060 322 18120907591163950946 57527452 28 17917703574997129301 70251023 43 17619331547735184150 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 743.91 8.25 4.5 2.57 11.99 1.78 -1.54 -1.86 2.13 -1.69 -0.44 -1.23 0 -1.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1624.908 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 395.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.52 10 -0.57 12 0.26 13 0.06 14 0.26 15 0.28 16 0.28 17 0.28 19 0.14 2 -0.41 20 0.26 21 0.45 23 -0.28 25 0.48 26 0.42 27 -0.28 3 -0.43 30 0.14 31 0.66 32 0.63 33 0.06 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 5 -0.68 6 -0.57 61 0.4 62 0.4 66 0.4 67 0.4 7 -0.68 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.68 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 10 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 3 19 28 29 hydrophobe 4 1 12 14 20 rings 6 11 12 13 14 17 18 rings 6 16 19 22 23 26 27 rings 6 34 35 36 37 38 39 rings 39 9 9 0 0 0 0 0 1 9