40490665 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 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 2 -1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 4 5 23 23 5 6 24 7 25 8 26 27 9 28 29 10 30 12 31 11 32 13 33 34 15 35 14 36 37 16 38 39 17 40 41 18 42 43 19 44 45 46 47 20 48 21 49 50 22 51 52 23 53 54 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 4 1 6 5 24 2 1 5 1 7 4 25 2 1 8 6 30 10 11 32 1 1 9 7 31 12 15 35 1 1 17 15 44 19 20 48 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 -1.2589 2.5794 0.9972 -1.6628 -1.0733 -3.1242 0.3596 -3.609 0.5716 -3.7754 -3.4996 0.7341 -2.9744 -1.6505 0.724 -1.1789 1.5908 0.1134 2.8934 3.6437 4.2462 3.2029 2.1509 -1.078 -1.7106 -3.433 -3.6657 0.7281 0.9902 -3.8404 0.5667 -4.163 -4.4364 -2.7759 0.8331 -3.7283 -2.8407 -0.8871 -1.7651 -0.3008 0.9777 -1.0225 -1.9499 1.1363 -0.0244 0.9135 0.437 3.4501 4.4768 3.0686 4.9119 4.875 3.7195 2.686 3.1541 1.0971 -0.5481 1.9778 3.1623 1.7357 3.1624 0.8153 2.7067 -0.5071 -1.2442 1.4233 -2.6646 -2.6957 0.2818 -4.1315 -0.8469 -4.1704 -0.9599 0.0263 -0.5914 -1.0974 -0.0857 1.0857 3.8103 1.3694 2.6843 4.1945 2.6054 1.2674 3.4677 -1.0762 -1.3142 -0.7187 1.1955 -3.2481 -3.1528 -2.1409 -2.2014 -0.1066 0.5683 -4.6317 -4.6955 -1.5926 -3.7203 -3.6362 -5.2061 -1.8031 0.396 0.9201 -1.4207 0.1641 -1.4579 -1.9661 1.3052 2.1732 2.2676 0.5928 -0.1161 0.5841 -0.5568 -0.5093 -1.9719 -0.3603 0.9181 -2.3267 0.6871 -0.0832 -1.3523 -0.3159 -1.8269 -1.1161 -1.5273 -0.6824 0.5863 1.5828 2.0481 0.7618 -0.7028 1.5701 0.4664 -0.49 0.1442 -1.4702 -2.7477 -1.2016 1.4838 1.5494 -3.3858 0.1433 1.6604 0.4752 -1.0545 -1.303 -0.334 0.6469 -0.8535 -2.4729 -2.1038 -0.5945 -1.2601 -1.9277 -1.2954 -0.4319 0.3163 1.0736 2.481 1.1559 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0269D6A900000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 15.8422 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17988640735941301812 13947920 75 18188227411621411086 14081887 123 18271240508857537733 17093844 170 18193844742869845799 19930381 70 9190851773151063894 20600515 1 18411129251593366529 20905425 154 17761782066921458029 21421861 104 17829615302983722017 35225 105 17981856723406890919 445580 8 17824557270223111089 57091435 65 17403737138764457995 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 6.54 5.08 2.25 0.14 2.06 -0.31 1.86 -1.76 -3.19 1.21 2.04 -0.42 -0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 873.779 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 8 42 73 50 3 54 34 84 66 7 18 20 88 14 5 69 74 56 35 30 45 4 76 58 21 51 36 38 43 78 13 11 2 82 19 86 31 80 61 91 9 39 72 62 46 89 26 44 57 59 47 70 64 41 67 81 23 22 16 55 27 12 63 60 85 83 87 1 65 17 48 90 37 25 68 53 40 29 77 71 28 49 6 32 33 15 10 75 52 24 79 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.3 10 -0.29 11 0.14 12 -0.29 15 0.28 17 -0.29 19 -0.29 2 -0.9 20 0.14 22 -0.11 23 0.91 24 0.1 25 0.1 3 -0.9 30 0.15 31 0.15 32 0.15 35 0.15 4 -0.05 44 0.15 48 0.15 5 -0.05 6 0.23 7 0.23 8 -0.29 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 19 20 21 22 hydrophobe 5 10 11 13 14 16 hydrophobe 23 2 2 0 3 3 0 0 1 1