56642883 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 8 8 8 8 8 8 8 7 7 7 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 6 -1 9 1 1 1 2 2 3 3 4 5 5 6 7 8 8 8 9 10 11 11 11 11 12 12 12 13 13 14 14 15 16 16 16 17 18 19 20 20 21 21 22 22 24 25 26 26 14 22 15 22 24 41 23 27 42 9 9 10 23 40 17 25 12 13 28 29 23 30 31 20 21 15 18 19 17 18 25 19 32 33 24 34 26 35 36 37 27 38 27 39 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 10 -1 8 25 16 38 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 -5.808 -7.3857 7.6276 1.0336 8.807 -3.697 -3.6479 0.2089 -3.8627 -1.0792 3.7117 2.588 5.0689 -5.1952 -6.096 -3.3902 -4.3106 -3.8334 -5.6847 5.7337 5.6604 -7.1958 1.2122 6.9896 -1.9528 6.9165 7.5811 3.6467 3.5955 2.6449 2.6846 -3.154 -6.4102 5.2701 5.1514 -7.6592 -7.6974 -1.6071 7.3655 0.3988 7.0689 9.0566 -2.4855 -0.6636 0.5409 -2.2066 1.0622 3.2286 3.2879 -0.0391 2.6848 -0.4492 -1.3867 -0.3522 -0.7353 -1.2712 -0.2309 0.2716 1.3344 -1.0525 1.0854 -0.394 -0.4729 -2.093 -0.992 0.21 0.5155 0.1309 0.4724 -2.0174 -2.0737 0.2706 0.3137 -1.8981 1.8926 -0.5973 -0.7325 -2.4875 -2.534 1.5636 0.3302 0.958 0.2857 1.1654 -0.1163 -0.1026 -2.0896 0.0463 0.3726 1.1779 -1.016 0.0813 0.0612 0.0421 0.1255 0.1257 0.1879 -0.0721 -0.0643 0.0067 0.0147 -0.0373 -0.0213 -0.9899 1.4237 -0.1358 0.0805 -0.9321 0.0463 1.4815 0.3036 -0.7708 0.974 1.0273 -0.741 -0.0444 -0.0155 -1.9524 2.3482 -1.0474 0.7332 0.0805 2.4508 0.1101 -2.8438 1.307 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03604D4300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.8429 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.22 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18272645762212317842 10076449 9 18342171173378094509 10299344 5 18114179739796417930 10369192 42 17775565338307249661 10591671 39 18343586239682911536 10595046 47 18334011653404689779 10669705 176 18340208501508320310 11101153 10 18261115213784043277 11315181 36 18260547827793308915 11724838 91 18040151834434002350 11991303 11 16988555857711900774 12082328 90 18202566142226266956 12730499 353 17489590052779796118 13073987 5 18338795615680877914 13422730 43 18408315601791367442 13631057 29 18411696591667918371 14118638 360 18341048532064708250 14251764 18 17894349990840970982 14856354 85 18410015481096564175 14933364 13 18059856164586744354 15183329 4 18186807976374939772 15328684 2 17895741903642410264 15419008 47 17846775213128267840 1577012 14 18186803539509874132 16989713 51 17988351689554888703 17686467 74 18188206619083597545 18335252 98 18130791166043627198 18608769 82 18271803557484774875 21150785 3 18113900485286033750 21315763 28 18408884023686019858 21779490 94 17844795066292450760 22224240 67 17749385979889114850 23081809 10 18040715832005983666 23559900 14 18340475721789314273 249057 25 17749400264459601404 335352 9 18410849955509851301 34797466 226 17560804359963773596 3663271 9 18188204317313280810 4073 2 18261680285609590379 4325135 7 18408604777022187854 445580 37 18342183241154884932 5758199 1 18335422361283176122 5969126 39 16370714925193991367 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 499.62 27.59 2.42 1.04 27.73 1.64 -0.11 -0.3 -1.43 -5.75 0.03 2.36 0.27 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1083.765 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.3 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 67 77 31 157 183 81 60 181 108 64 100 16 177 105 86 135 88 80 40 163 146 116 178 76 110 10 14 70 166 136 50 121 164 92 15 149 122 6 89 78 160 91 161 7 172 119 48 113 159 75 165 137 36 11 180 158 103 94 173 101 96 102 21 72 184 127 130 128 13 73 155 169 140 95 98 148 174 142 111 120 124 170 152 59 112 138 9 65 125 185 43 131 82 30 17 79 104 114 182 12 126 62 38 147 167 156 84 49 129 3 66 58 168 150 32 175 19 154 151 69 87 44 162 179 143 145 56 42 144 133 97 115 132 153 85 53 90 74 25 134 107 41 51 5 4 46 141 68 27 8 118 71 117 33 176 109 35 2 123 139 34 63 29 39 99 26 23 37 45 106 186 18 28 54 171 24 55 22 61 93 83 57 52 47 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.36 10 -0.51 11 0.14 12 0.06 13 -0.14 14 0.08 15 0.08 16 0.09 17 0.13 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.56 23 0.57 24 0.08 25 0.3 26 -0.15 27 0.08 3 -0.53 32 0.15 33 0.15 34 0.15 35 0.15 38 0.06 39 0.15 4 -0.57 40 0.37 41 0.45 42 0.45 5 -0.53 6 -0.52 7 -0.52 8 -0.37 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 donor 5 1 2 14 15 22 rings 6 13 20 21 24 26 27 rings 6 14 15 16 17 18 19 rings 27 0 0 0 1 1 0 0 1 88