35021513 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 8 8 8 8 8 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 1 1 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 8 38 11 17 53 24 59 24 7 10 11 26 8 13 27 9 28 11 29 30 12 31 32 14 33 34 15 35 16 36 37 17 39 19 40 41 18 42 20 43 44 21 45 46 22 47 48 24 51 52 23 49 50 25 54 55 56 57 58 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 6 7 11 10 26 2 1 7 6 13 8 27 2 1 8 1 7 9 28 1 1 17 3 15 18 42 1 1 13 7 35 15 39 17 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 2.2972 -0.749 2.1287 -9.5746 -7.9929 0.0379 1.5053 2.3062 1.6014 -0.9379 0.1789 -2.3891 1.9837 -3.3656 2.4711 -4.836 2.9506 4.4026 -5.8609 5.4092 -7.3096 6.8658 7.869 -8.29 9.298 -0.3027 1.6176 3.357 1.9881 1.634 -0.7582 -0.7933 -2.6194 -2.5451 1.9295 -3.1559 -3.2017 2.7855 2.5244 -4.9984 -5.0336 2.8422 4.4979 4.6554 -5.684 -5.6943 5.2857 5.1992 6.9787 7.0991 -7.4916 -7.4995 2.4113 7.7671 7.6549 9.4393 9.5524 9.9997 -10.2167 3.5569 3.0438 -3.2726 -0.9997 -2.5955 1.7533 1.3495 2.598 3.1633 0.6171 2.6923 1.0802 0.1494 -0.0777 -0.9575 0.333 -2.1572 -2.5324 -0.7814 -1.4454 -0.3019 -1.8487 -0.7401 -1.4319 -1.1948 2.3676 1.1677 2.3719 2.7158 4.2544 -0.1856 0.1928 1.8731 1.4996 0.1922 -0.872 -0.5086 4.3379 -1.013 0.7597 1.1404 -1.9984 -2.7623 -3.4647 -1.2332 -1.5764 -1.1996 -0.5293 -2.1415 -2.7359 0.4615 0.1291 -4.0279 -0.4402 0.1431 -1.4731 -2.0585 -0.3883 -1.7284 1.3688 -1.4497 0.1167 -0.0125 -0.3414 0.4513 0.7183 0.3132 -0.9211 0.2011 -0.7313 0.3448 -0.0444 0.1289 0.535 0.2541 -0.233 0.093 0.0255 -0.2957 0.1081 -0.0445 -0.3652 -0.1103 -0.1095 1.296 1.7955 0.0998 -1.8412 -0.9667 0.927 -0.8002 -0.3734 1.3462 -1.1299 0.8558 -0.8666 1.0572 1.6197 1.2519 -0.4625 -1.3125 1.1627 -0.4288 -0.9589 0.7633 -1.3577 0.2691 1.0069 -0.6462 -0.656 1.0971 -0.4269 -1.4145 0.2476 0.9398 -0.7319 -0.3445 -0.1504 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 021662C900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.4083 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.031 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135609 99 18200875175248235207 11409948 8 18342447180708346898 12838863 1 18114461164230566178 13533116 47 18342176713511464089 13631057 29 18263647273593871128 20165401 70 18340764966568208823 20771845 171 17969227901119599468 21033650 10 16371284420904781829 21049683 271 18408887334969129316 21267235 1 18413671300896115425 23559900 14 18261958565356901289 2838139 119 10881984790505137123 3421961 26 18410572890225226985 4461854 278 17704074005838740375 9962374 69 18341606062502722479 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 25.58 4.06 0.85 27.09 2.25 0.03 -27.42 2.06 -2.54 0.35 -0.22 0.6 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 944.065 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 69 36 54 132 9 108 18 38 97 48 21 96 129 122 17 139 51 10 63 79 112 66 46 135 99 71 121 86 2 115 84 87 101 109 60 117 113 77 92 41 134 32 11 68 37 104 130 80 6 94 98 81 58 8 26 82 136 42 24 72 89 138 67 114 22 53 126 131 111 110 65 120 100 133 16 15 103 127 95 137 34 19 140 55 88 47 76 83 116 25 124 75 118 23 35 128 85 43 119 125 64 56 27 70 123 62 74 30 78 106 59 31 90 14 102 39 33 5 52 29 57 28 4 50 93 12 73 49 44 20 107 3 40 61 7 13 45 105 91 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 11 0.45 13 -0.29 15 -0.29 17 0.42 2 -0.57 21 0.06 24 0.66 3 -0.68 35 0.15 38 0.4 39 0.15 4 -0.65 5 -0.57 53 0.4 59 0.5 6 0.06 7 0.14 8 0.28 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 12 14 hydrophobe 3 16 19 21 hydrophobe 3 4 5 24 anion 4 18 20 22 23 hydrophobe 5 6 7 8 9 11 rings 25 4 4 0 1 1 0 0 1 3