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Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16587742027963583135 106641 1 15647057066654143633 10669705 176 17275099535998117437 10670039 82 16415481515765701713 10674148 151 18410289221084646552 11135926 11 14056991754460940362 11181472 205 18339085896068214400 11297750 10 16882435156917204650 11386260 185 17060336362351900016 11578821 258 18044944708826340092 12082328 90 15698001830231874601 12089408 11 17313101986791332962 12236239 1 15482403014647087834 13540713 4 16517917417694007791 13914758 101 17632579331377198954 14856354 85 17822294625896773047 15131766 46 16699182071578784016 15183329 4 17132115719063518459 15198563 99 18059870428643731008 15392192 104 17675926499851442515 15461852 350 17632571682831748989 15706992 2 18342184341679499385 1577012 14 18342734079891284547 16728433 281 17702675328253424945 16992779 147 14563963419708886246 1754908 1 12179843922608048164 18603816 31 11602833415060819305 19303781 99 10231168435778878865 2026 5 10447112536633193132 21033648 29 18270950349973932680 21267235 1 12823295728011334911 21585482 111 18263077709497394045 21792938 703 10879118351677568381 21792961 116 15554447401839675839 22002106 203 11603694345698320193 23522609 53 16878527711629120462 23576562 1 17631155558852224893 24771293 8 18040151791505188645 3178227 256 15213023747756722324 3633792 109 16988850462683130846 3711267 37 17530971284807823124 4093350 32 18342177713522081710 4098825 35 17275102803982945973 4169191 19 17967808332796791135 44280117 145 18193840568162199078 44802255 64 17561360674298212167 4516262 110 18265610971940055213 474113 269 17631739249941476646 5104073 3 17096093626720638257 5385378 56 18041277673615704642 54039377 194 11383822793456493093 5758199 1 18187364312062667067 59682541 35 11530768124234936676 5969126 39 11815903340309983083 636775 72 18410855464798539681 6691757 9 17894633673906093531 68570916 9 13479434793438958671 9962374 69 10231743492838262930 9980921 7 18262233319644380037 999808 66 12035449441577962689 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 614.35 29.19 1.91 1.75 21.37 0.44 -0.43 16.68 -9.28 -3.36 0.86 -0.3 -0.43 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1358.581 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 100 71 148 5 90 89 81 139 51 120 112 161 140 137 30 134 22 39 24 52 125 53 129 156 64 152 79 9 77 105 162 94 15 154 167 145 74 147 124 128 75 65 69 130 149 168 98 11 164 131 104 88 123 59 44 103 101 13 155 47 110 38 115 40 107 35 21 116 54 87 135 8 122 114 29 20 160 68 10 97 150 127 118 121 138 80 28 55 133 73 41 63 117 141 14 58 142 96 109 26 7 143 49 46 102 70 91 111 4 132 144 166 56 159 153 6 67 136 84 16 163 2 37 85 158 82 95 126 12 34 66 3 43 78 32 60 42 165 61 45 106 99 50 72 83 36 62 86 57 23 18 31 48 146 27 33 92 93 17 76 113 108 119 19 157 151 25 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 43 1 -0.18 10 0.09 11 0.08 12 0.08 13 -0.15 14 -0.15 15 0.47 16 0.09 17 -0.15 18 -0.14 19 0.09 2 -0.16 20 -0.15 21 0.13 22 -0.07 23 -0.15 24 0.63 25 -0.15 26 0.14 27 0.08 28 0.18 29 -0.15 3 -0.23 30 -0.15 31 -0.15 32 -0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.16 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 -0.52 8 -0.52 9 0.91 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 6 10 11 12 13 14 17 rings 6 16 18 20 21 23 25 rings 6 2 10 11 15 19 22 rings 6 27 28 29 30 31 32 rings 32 0 0 0 0 0 0 0 1 1