20849233 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 5 6 24 3 1 5 1 4 7 25 3 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 -1.2618 2.5777 0.9961 -1.6644 -1.0747 -3.125 0.3584 -3.609 0.5715 -3.7747 -3.499 0.7346 -2.9728 -1.6484 0.7243 -1.1767 1.5918 0.1161 2.8943 3.6439 4.2458 3.2022 2.1497 -1.079 -1.7119 -3.434 -3.6675 0.9888 0.7267 -3.8403 0.5667 -4.1616 -2.7758 -4.4359 0.8343 -2.8396 -3.7262 -1.7626 -0.8856 0.9775 -0.3004 -1.9472 -1.0207 1.1378 -0.0212 0.9157 0.44 3.4513 3.0686 4.4772 4.9118 4.8743 2.6859 3.7184 3.1538 1.0956 -0.5503 1.9775 3.1626 1.7338 3.1638 0.8134 2.7096 -0.5091 -1.2464 1.4266 -2.6663 -2.6969 0.2841 -4.1324 -0.8438 -4.1708 -0.957 0.0283 -0.5908 -1.0981 -0.0872 1.0858 3.8106 1.3668 2.6819 2.6063 4.1959 1.2656 3.4715 -1.0783 -0.7207 -1.3172 1.1999 -3.1551 -3.2498 -2.2022 -2.1422 0.5695 -0.1047 -4.6965 -4.6329 -1.589 -3.7205 -3.6366 -5.2064 -1.7997 0.9217 0.3988 -1.4197 0.1643 -1.9664 -1.4594 1.3066 2.1747 2.2666 0.5933 -0.1146 0.5838 -0.5544 -0.5103 -1.9699 -0.3615 0.9169 -2.3259 0.6852 -0.0841 -1.3526 -0.3169 -1.8281 -1.1164 -1.5281 -0.6816 0.5867 1.5822 2.0481 0.7622 -0.7015 1.5694 0.4663 0.1465 -0.4863 -1.4712 -2.7449 -1.2029 1.5486 1.4823 -3.3851 1.6582 0.1406 -1.0553 0.4751 -0.3339 -1.3042 -0.8552 0.6458 -2.475 -2.104 -0.5944 -1.2605 -1.9291 -0.4303 -1.2937 0.3161 1.0752 1.1541 2.4803 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013E225100000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 15.8349 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 18188227411621404590 14081887 123 18271240508857537733 17093844 170 18193844742869845799 19930381 70 9190851773145776166 20600515 1 18410847776621950097 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 -1.75 -3.19 1.21 2.04 -0.42 -0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 873.768 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 7 55 83 28 6 56 52 91 106 90 30 87 60 41 4 86 96 64 93 21 44 51 63 2 108 74 58 98 9 23 114 66 33 94 70 31 54 115 3 75 19 62 26 100 20 11 82 32 42 92 81 76 36 71 107 78 57 99 113 61 43 68 35 13 15 53 22 88 112 110 89 102 69 24 47 117 8 39 84 17 34 79 67 25 12 45 18 116 103 80 97 48 59 46 38 85 77 37 109 72 29 65 1 104 50 14 10 95 40 101 105 49 111 73 5 27 16 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 0 2 3 3 0 0 1 1