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1.8483 0.291 -1.2133 0.9171 -0.7208 -1.1047 -1.7687 -1.2429 0.2267 0.4444 1.2214 -0.0085 -0.4811 -1.3355 2.6601 2.4266 2.5828 -1.0844 -0.3043 -0.4623 -1.6609 1.2574 1.1887 3.0166 2.9828 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032EA80E00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.1636 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18272649077631294520 10319926 262 18334861614863767891 10533779 47 17632580410448731566 10638233 991 14117513259763325651 11408170 132 9222963551675432955 11646440 116 17561088024493286001 11719270 70 18412827979809989271 12596602 18 18408322189654151176 13073987 5 18201442454354376981 13533116 47 17845938433946368606 13692114 37 18114462348344614131 13782708 43 17240199954115289023 14211702 104 18114752628298894283 14251764 18 18333448772587255764 14461889 52 18413670222901957538 15064981 113 14491010780662872059 15183329 4 17458348541465656779 15352257 5 16950280715107915115 15419008 42 18122618358432367965 15475509 35 17095788963880219720 1577012 14 18187937191717233165 15799311 1 16732985323132412315 16994733 274 14117806808035744331 1979834 28 18130790058178980966 2026 5 15286181897199772256 20511986 3 17774427313670819932 20567600 234 17775281681824807808 21130935 74 18201723916472994911 21136928 126 14886815836409197600 21424621 283 14476694013485948495 21792934 111 18270675364065467717 21859007 373 18117828915520252365 22061861 79 11674877796829102738 22149856 69 18059592264795804129 23081809 10 17240773886379266485 23522609 53 17242201000811836693 23559900 14 18263085573898322225 23569914 152 10884442199093463385 29717793 49 13190336872753544846 3004659 81 18186812370120826004 3383291 50 18261677056058142491 34797466 226 15554451807769531868 3663271 9 18187365458344493304 394071 54 16200431403453430776 397830 11 18201438107610193959 4073 2 18260559930731782107 4093350 32 16917351416457639118 4340502 62 18273493481619515542 504579 68 10737276939981848255 5104073 3 18272091552289997123 5109719 28 17916588777338673664 59682541 52 12107781887853146960 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.97 23.12 2.42 1.64 12.89 0.04 -0.76 -4.45 -10.39 1.91 -0.28 -2.54 -0.43 1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1220.021 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 177 85 132 173 23 83 74 144 106 16 149 25 31 72 62 28 9 93 122 107 127 96 38 100 139 141 45 11 111 126 29 61 110 166 156 125 79 86 131 154 34 64 73 158 36 103 69 82 65 52 77 13 167 50 171 169 162 18 148 140 43 136 63 87 80 179 123 155 133 81 120 102 46 76 84 128 180 98 70 60 105 33 116 35 92 104 55 91 27 152 145 114 112 24 134 26 15 67 150 57 170 172 164 7 12 54 44 174 42 37 47 90 151 137 89 14 117 129 178 153 66 17 10 95 51 19 22 59 165 109 175 121 135 68 88 4 5 124 58 101 1 97 99 49 119 32 118 75 143 108 30 159 41 161 8 163 48 146 94 147 71 53 20 168 2 113 78 115 138 40 6 56 142 39 176 21 157 160 130 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.2 11 0.27 12 0.3 16 0.54 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 0.1 22 -0.15 23 0.1 24 0.09 25 0.54 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.81 45 0.37 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.55 7 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 17 18 19 20 21 22 rings 6 23 24 26 27 28 29 rings 7 1 6 20 21 23 24 25 rings 29 2 0 2 0 0 0 0 1 4