70261371 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 8 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 16 16 17 18 18 18 12 13 9 27 11 28 13 29 14 17 15 17 10 15 26 10 11 19 13 20 12 21 14 22 23 24 25 16 30 31 32 18 33 34 35 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 2 11 10 19 2 1 10 8 13 9 20 2 1 11 3 9 12 21 1 1 12 1 11 14 22 1 1 13 1 10 4 23 2 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 0.5192 -2.0493 0.6795 -0.8329 3.2196 -3.8182 5.1008 -3.1013 -1.2543 -1.7538 0.208 1.0729 -0.8006 2.4926 -4.0186 -5.3528 4.5242 5.1649 -1.3764 -1.7755 0.2666 1.1459 -1.1232 2.4678 2.9838 -3.3648 -1.9593 0.6649 -0.5812 -5.2229 -6.0044 -5.8195 5.1535 6.2043 4.6361 -0.7734 2.4529 2.8504 -1.1388 -0.5825 -1.483 0.1667 -0.1678 1.4529 0.0739 1.6486 0.4593 -1.0282 0.5519 -0.9287 -0.9991 -0.6547 -1.9004 1.5971 0.0555 1.7858 0.4113 -1.9911 0.5538 1.4653 0.1986 2.3413 2.7273 -2.0513 -1.3404 -1.7038 -0.0102 -1.8841 -1.947 -2.7791 0.1762 0.3647 -0.4675 -1.7322 -0.1791 1.4826 0.9332 -0.2996 -0.2758 0.1625 0.137 -0.2969 -0.3105 0.2555 0.405 -0.2884 0.233 -0.2997 -1.356 1.261 1.2237 -1.3915 0.1021 1.3521 -0.0988 -1.21 1.3264 -1.432 -1.9537 -1.3194 0.2356 -0.2872 -1.3924 0.0378 0.0781 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04301A7B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 33.2592 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.872 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11543360 7 15647059299599489062 11796584 16 17385720331158345971 12032990 46 18409168805223000474 124424 183 18260266391318550483 13140716 1 18127127704530936971 13551218 46 18131351869428609158 13675066 3 18341608213980111714 13690532 89 18410574002447455871 13862211 1 18411132550070442007 14115302 16 17603874450083308950 14252887 29 18273220785566565582 15042514 8 18266742381124276616 15196674 1 18339923719343364376 16945 1 18340780328947950757 17862501 102 17561083648522718223 1813 80 18340780290161461164 19141452 34 17989202685246750367 193927 3 18334023782645274826 200 152 18411414021120976223 20871998 184 18200872877176799356 21029758 27 18335706061010533572 21267235 1 18411424999252693574 22182313 1 17987246525274721605 2297311 6 18270973354055971318 23175994 123 18260830418870705453 23402539 116 18343013385492824831 23557571 272 18270971137457266150 23559900 14 17822292452099671065 26918003 58 18113898286331415139 2748010 2 18056490452009196141 465052 167 18339089297281684863 5104073 3 18270675351976592930 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 324.37 10.24 2.2 0.92 4.72 1.42 -0.05 -6.85 1.72 -0.13 -0.12 -0.33 -0.28 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 647.797 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 188 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 28 27 42 51 60 53 45 34 59 25 57 21 20 19 9 26 32 37 58 29 54 40 10 15 30 14 41 11 61 31 7 50 33 16 52 47 6 8 43 24 23 13 3 39 4 48 49 46 5 36 2 44 55 12 56 35 17 18 38 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.56 10 0.3 11 0.28 12 0.28 13 0.56 14 0.28 15 0.57 16 0.06 17 0.66 18 0.06 2 -0.68 26 0.37 27 0.4 28 0.4 29 0.4 3 -0.68 4 -0.68 5 -0.43 6 -0.57 7 -0.57 8 -0.73 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 donor 6 1 9 10 11 12 13 rings 18 5 5 0 0 0 0 0 1 2