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-1.1958 0.5602 -0.2159 1.2945 0.1656 0.9919 -1.0304 0.6222 -1.4002 -0.5739 0.1904 1.3743 0.281 -1.7778 -1.6615 2.352 2.2633 0.3438 1.5352 -2.061 -1.7814 -1.1849 -1.7921 -0.2313 1.3202 -0.2119 0.6896 1.4891 -0.7083 -2.0969 -1.4958 1.1304 -0.4078 2.2815 1.4343 0.7295 1.3926 -1.7289 1.2546 -2.3313 -0.8618 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035C3FF800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.159 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15841541969146930916 10740516 88 18341625771691341702 11386260 185 15647058208719975750 11409948 41 15069170175525237346 12596602 18 17274535426524780584 13627175 4 17967535670934729867 13668630 136 18335135380052532949 14931854 50 12829487034641575708 15183329 4 14562818695260927820 15347590 135 16271932597236586007 15350500 55 10447934962486613659 15419008 91 18195220305480049468 15510800 12 18409738360768174907 1818759 1 18409171012910374923 18335252 114 13334737921321401870 19841028 212 18334858359131053201 2026 5 18335700512045279499 21095123 293 11311767402162055042 21130935 74 18058449816633099282 21130971 5 18411711975455503823 21130990 3 18260272993000374059 21424621 283 9871748005215453340 21585482 111 9799695891592919243 23559900 14 15213029262046942148 23569917 315 18409736123460011498 23569943 247 17834116347549553498 23576562 1 12108084322481667683 3383291 50 18412824698624182675 3711267 37 9943523063377959363 406291 66 18410012152364663831 4461854 278 17489307498991205382 44802255 64 11530484429035110105 5385378 56 11743840249310164444 54039377 194 18409731785864081463 5718773 13 18410855464681851909 5719381 82 18260829319881869475 57527295 17 16878210962735490273 5758199 1 10735869578247356836 59682541 52 14634869713772250584 636775 72 10880004549749991923 9689198 14 8286193981199890900 999808 66 18059852861841452287 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.14 32.13 3.29 1.54 17.23 0.88 0.48 38.09 6.66 3.3 0.02 -1.47 -0.05 1.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1129.665 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.1 Conformer RMSD 7 2012.01.18 1.4 Diverse Conformer ID List 6 2012.02.08 1 94 115 11 131 112 150 19 89 154 87 23 18 41 170 113 106 65 135 61 78 136 93 83 49 109 124 142 53 102 155 56 90 64 70 97 68 147 169 175 38 20 74 158 107 10 162 71 133 172 141 55 174 12 126 14 16 121 116 159 101 161 46 80 51 167 67 160 29 168 145 9 114 120 143 125 163 32 173 157 149 96 15 129 111 27 35 91 57 122 118 92 98 148 58 42 139 176 81 146 140 22 108 62 128 4 77 36 69 130 105 110 137 28 44 132 72 164 75 25 54 82 59 5 76 156 166 33 52 144 84 6 104 30 39 17 127 60 88 31 153 86 138 134 7 165 48 66 79 171 123 152 50 45 13 37 100 95 85 40 2 99 119 26 34 117 47 24 3 103 21 151 8 63 43 73 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.18 11 0.27 13 0.27 14 0.3 15 0.33 16 0.57 17 0.57 18 0.06 19 0.36 2 -0.57 20 0.3 22 0.57 24 0.12 25 0.18 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.57 43 0.37 5 -0.81 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 7 -0.66 8 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 8 donor 6 24 25 26 27 28 29 rings 6 5 9 10 11 12 13 rings 29 1 0 1 0 0 0 0 1 6