11954059 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 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 18 19 19 20 20 20 21 21 21 22 22 23 24 24 24 7 37 10 43 15 52 25 59 25 7 8 26 27 10 28 9 29 30 11 31 32 12 33 13 34 35 14 36 39 40 41 15 38 16 42 17 44 45 19 46 20 22 47 48 21 51 24 49 50 23 53 54 23 55 58 25 56 57 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 2 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 2 1 1 1 1 1 7 1 6 10 28 3 1 10 2 7 12 33 3 1 15 3 14 16 42 3 1 12 10 36 14 38 15 2 1 17 16 46 19 21 51 1 1 22 18 55 23 21 58 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 55 56 57 58 59 1.432 0.0205 1.3518 -6.2304 -4.0285 3.3652 2.0868 4.1607 5.4505 1.1128 6.2166 0.6113 7.5149 0.7702 0.2699 -0.7221 -0.1425 -3.5517 -0.6215 -3.6425 -1.8094 -2.1921 -1.41 -5.0096 -5.003 3.1198 3.9884 2.3589 4.4005 3.5682 5.2116 6.0827 1.6116 5.5954 6.4435 0.0555 2.0631 1.3318 8.0447 8.1742 7.3219 -0.2545 -0.624 -1.6221 -1.0319 0.7199 -3.912 -4.2614 -2.8762 -3.3921 -0.1272 0.9735 -2.5516 -2.2938 -1.8434 -5.7759 -5.2548 -0.4608 -6.2418 3.6162 1.9138 -1.7632 2.086 2.5578 2.1668 2.5917 1.1265 0.7356 1.4321 -0.337 0.7273 -0.7104 -0.5763 -1.2811 -2.416 -3.523 -0.861 -3.898 0.3977 -3.2447 -1.058 -2.1211 0.5977 1.8408 1.7825 3.0535 3.0467 1.526 0.2181 0.3624 1.6228 0.7039 -1.2338 0.0236 1.3419 4.3469 -1.1839 -1.4792 0.1585 -1.1047 -0.55 1.1926 -1.9709 -2.8715 -4.0509 -1.7195 -0.7571 0.3425 1.2764 -4.7024 -2.1666 -2.9782 -4.0143 -0.3026 0.7046 -0.2576 -2.1919 2.9029 0.2219 -1.5813 2.745 1.3024 0.9601 0.2179 -0.5214 -0.5803 0.1438 -0.7996 -0.6302 0.4361 0.0672 0.7168 1.9502 1.6508 0.812 -1.5782 -0.3836 -0.712 -1.0301 -2.183 -1.9412 -0.0657 0.7827 1.2155 0.3914 -1.4823 -1.573 -0.7268 1.1472 0.2706 -1.4481 -0.738 -1.6403 1.1415 0.3369 0.01 -0.504 0.1603 1.0699 2.5792 -1.6708 1.2196 2.6005 1.2115 -1.0082 -2.4099 0.0733 -1.3217 -0.922 3.5448 -0.2772 -1.6461 -2.8821 -0.8407 0.5726 -2.4671 1.8455 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B6678B00000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.2242 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.96 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17273405304369862584 13135754 10 16879925281234536947 14866123 147 18411414008109428630 15419009 47 18130784551730304838 16628084 112 17971753269043689554 19311894 1 18341043125038142293 38695281 34 18339365167188508433 404807 14 16264927411145637534 444769 64 18408604747595668250 58260988 521 16371019476686812290 59755656 520 18334015003399597889 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 12.87 4.59 1.95 13.07 1.74 -0.33 -6.91 -0.03 -2.55 -0.52 -1.34 1.15 -2.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 921.528 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.8 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 9 35 42 8 74 90 101 62 82 45 39 5 41 136 137 112 67 84 19 58 130 139 51 17 64 159 57 115 105 47 34 142 106 33 146 157 54 25 118 80 131 133 158 68 114 117 32 120 43 31 1 48 21 119 160 13 59 104 134 70 66 122 93 14 162 89 124 24 152 161 18 125 126 140 116 20 135 100 12 149 44 86 109 129 154 3 87 79 132 16 23 98 99 156 95 88 127 153 61 53 110 94 155 75 36 46 2 6 150 128 91 76 107 145 37 71 85 111 55 144 69 121 147 123 103 26 49 108 73 4 63 30 72 10 22 38 50 52 40 65 83 28 113 77 141 78 11 138 97 163 151 81 56 143 148 15 102 27 92 7 96 60 29 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.68 10 0.42 12 -0.29 14 -0.29 15 0.42 16 0.14 17 -0.29 18 0.14 19 -0.29 2 -0.68 21 0.28 22 -0.29 23 -0.29 24 0.06 25 0.66 3 -0.68 36 0.15 37 0.4 38 0.15 4 -0.65 43 0.4 46 0.15 5 -0.57 51 0.15 52 0.4 55 0.15 58 0.15 59 0.5 7 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 1 donor 1 13 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 18 20 22 24 hydrophobe 4 6 8 9 11 hydrophobe 25 3 0 3 3 3 0 0 1 1