16759353 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 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 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 5 6 7 32 24 56 24 6 7 25 8 26 10 27 9 28 29 11 30 12 31 13 33 15 34 14 35 36 16 37 38 18 39 40 17 41 42 19 43 44 20 45 46 47 48 21 49 22 50 51 23 52 53 24 54 55 1 1 1 1 1 1 2 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 5 1 7 6 25 2 1 6 1 8 5 26 2 1 7 2 5 10 27 3 1 9 8 30 11 13 33 1 1 10 7 31 12 15 34 1 1 18 15 45 20 21 49 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 -0.5897 -3.665 -1.0349 0.6309 -1.5249 -0.2141 -2.8014 0.928 1.0421 -3.5535 1.7925 -3.8864 2.618 4.0674 -3.5466 4.9063 6.35 -3.4844 7.1982 -2.3981 -0.9803 -0.3691 -1.0866 -0.3984 -1.6626 -0.1912 -2.5819 1.8515 0.8624 0.4752 -3.8599 -3.1935 1.8262 -4.4696 2.1637 2.6174 4.5322 4.0826 -4.3252 -2.6001 4.4603 4.8916 6.7909 6.3703 -4.438 7.2258 6.8021 8.2258 -2.5496 -0.8961 -0.3835 0.6869 -0.3832 -2.1188 -1.0933 -0.5738 -3.614 -3.6417 3.6348 4.1622 -2.758 -2.2391 -2.5184 -2.0112 -0.605 -1.2968 0.3549 -0.2848 0.1531 -0.2368 -0.2508 -0.4661 -0.8245 1.1568 -1.0124 1.9353 1.5974 2.5962 2.6162 3.5527 -2.8963 -1.6285 -2.5029 -2.3126 -2.6817 -0.3693 -1.2471 -4.4288 1.3347 0.5339 -0.5853 1.0929 0.5521 -1.1493 -0.7813 -0.7473 -1.2711 0.4406 -0.0322 -1.7462 1.5854 -0.0956 -1.8188 -1.2695 2.9324 0.5897 1.6045 2.3439 3.6026 2.9614 1.6143 4.2398 -0.2313 -0.3248 -2.5258 -1.0716 -0.8999 -0.3843 -0.1452 -1.2991 -1.8355 -0.5912 -1.2749 0.2241 -0.0373 -0.3439 1.6853 0.9171 0.5638 2.2018 1.8117 2.3256 1.9629 0.975 -0.3717 -1.3309 -1.9644 0.5079 0.9244 -0.7917 -2.1668 -2.7323 -1.6334 -0.0017 -1.7431 -0.1913 0.6326 0.5278 -0.9494 -0.9533 2.2467 1.9118 1.5135 1.5339 -0.0524 -0.0291 2.5074 2.4091 2.4372 1.5363 2.7365 1.5446 2.8828 0.8337 1.414 -0.2513 -0.8129 -3.1453 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FFBA3900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 14.3717 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.73 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12104220 1 17894633656725867338 12156800 1 17688820429586293233 12166972 35 18193829564872432511 13773456 30 17687457971239223612 13941206 138 16965211262943800692 14117953 113 18338807693324054549 15003188 8 18194696882014954169 20600515 1 18271818933557313613 238 59 16821371464260884933 4409770 3 18189034431064190501 445580 44 18334296440048884504 469060 322 18409733932535196724 56638632 33 18269551813627224760 9981440 41 17759226407020731644 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 10.51 5.06 2.25 23.82 1.44 0.26 -5.1 7.71 -4.9 -2.55 -0.51 1.92 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 903.169 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 90 129 135 4 140 92 59 66 18 172 146 161 82 80 168 99 52 179 114 13 30 145 36 104 136 75 62 178 20 151 152 38 64 53 164 116 89 37 143 165 10 81 173 2 115 106 9 155 153 166 39 170 175 93 48 17 127 120 24 83 98 11 158 12 122 137 74 156 56 32 40 177 171 46 49 149 95 108 154 163 25 31 42 45 176 100 148 123 138 121 23 34 70 125 157 35 68 3 134 22 119 50 111 94 110 7 133 88 112 91 54 139 67 180 97 61 15 47 101 126 174 28 69 76 128 19 27 63 105 77 169 33 8 103 85 60 118 147 84 162 113 21 144 109 72 131 167 87 96 57 14 43 71 78 29 41 16 73 55 117 141 159 44 142 160 58 130 65 150 5 107 102 124 132 86 26 51 6 79 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.3 10 -0.29 11 -0.29 12 -0.29 13 0.14 15 0.28 18 -0.29 2 -0.68 20 -0.29 21 0.14 23 0.06 24 0.66 25 0.1 26 0.1 3 -0.65 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 4 -0.57 45 0.15 49 0.15 5 -0.05 56 0.5 6 -0.05 7 0.51 8 0.23 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 9 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 20 21 22 23 hydrophobe 5 11 13 14 16 17 hydrophobe 24 3 2 1 3 3 0 0 1 1