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2 1 2 1 1 1 12 13 14 17 43 1 1 13 4 12 15 44 1 1 16 8 23 22 49 2 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 8.5503 9.1751 -11.0779 0.9045 0.165 3.2741 -5.019 2.1029 3.158 -4.3077 -6.4473 3.1272 1.8619 2.8186 2.1886 2.9251 3.8595 0.7255 -0.1354 -0.3747 -0.9181 2.8358 2.4963 3.8643 2.5059 -2.2354 -1.1484 5.1965 -2.9979 -2.457 6.1608 5.4665 7.3952 6.7008 7.6652 -5.2402 -7.629 -8.7413 -7.6818 -9.9064 -8.8469 -9.9592 3.8269 1.4358 2.2738 3.7545 2.5454 1.2806 3.9704 3.1952 4.7002 4.2794 -0.8325 0.3986 1.8352 3.5018 1.4784 2.5839 3.1598 3.2427 4.0964 3.2499 1.9279 1.8206 -2.6696 -0.7419 -2.9855 3.2323 5.9506 4.7242 -4.6336 6.8941 -6.4869 -8.7137 -6.8654 -10.7727 -8.8898 0.7177 3.4733 2.8718 -0.9571 -3.5002 -5.5131 1.3389 -3.1591 1.4541 -0.8127 -0.1273 -1.4014 -0.5068 -2.8964 0.9672 -3.1331 -1.272 -3.3521 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1.7596 -0.2743 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A27AB200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.8615 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.871 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17967809449562628420 10904742 90 18412543249348203929 11607047 191 18341890849226110116 11621639 336 18270683060769046129 1200032 147 18131634508156229734 12047536 79 18042115463412019069 12098696 120 18341898497766513141 12522641 24 18262523568310380451 13008946 335 18261111915127463802 14395042 70 18410288091159971434 14565420 104 18335423486479763191 15840311 113 18272939315058824748 19302320 297 18337673126348054724 21033648 29 18335989760938202317 22899556 56 17903074783328129802 23523788 1 15141224513123360120 24771293 8 18411417358611551765 3411729 13 18410856564045812911 4112364 45 18336257972918992787 9896288 288 18047188836984291882 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 817.4 30.57 6.29 1.96 65.68 3.84 0.08 -47.99 15.23 -10.36 3.63 -1.75 1.41 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1717.412 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 461.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 96 81 103 23 32 66 166 18 188 114 157 124 158 82 162 100 185 98 144 161 122 39 165 45 142 33 119 179 168 101 126 125 153 88 29 72 109 15 134 14 93 150 130 43 90 178 111 120 182 76 143 170 34 70 106 156 84 52 147 186 110 127 57 50 128 141 25 77 48 42 24 56 37 155 145 163 4 169 112 16 99 104 55 20 58 172 91 67 167 135 71 6 148 46 140 51 97 30 22 139 177 175 47 80 131 38 105 60 173 174 40 94 176 121 12 136 83 61 187 116 79 184 138 62 113 108 54 3 164 64 27 69 78 86 75 129 41 26 181 68 95 5 65 35 152 28 133 123 183 31 85 118 7 63 87 154 151 13 21 59 117 102 9 92 19 107 73 10 44 160 74 17 149 137 171 115 132 36 159 2 8 146 49 180 11 89 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.18 10 -0.55 11 -0.55 13 0.28 14 0.3 15 0.27 16 0.3 18 0.57 19 0.2 2 -0.18 20 0.08 21 -0.14 22 0.28 24 0.41 25 0.27 26 -0.15 27 -0.15 28 -0.14 29 0.12 3 -0.19 30 -0.15 31 -0.15 32 -0.15 33 0.18 34 -0.15 35 0.18 36 0.69 37 0.12 38 -0.15 39 -0.15 4 -0.36 40 -0.15 41 -0.15 42 0.19 5 -0.57 6 -0.68 65 0.15 66 0.15 67 0.15 68 0.4 69 0.15 7 -0.57 70 0.15 71 0.37 72 0.15 73 0.37 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.66 9 -0.81 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 donor 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 9 cation 6 20 21 26 27 29 30 rings 6 28 31 32 33 34 35 rings 6 37 38 39 40 41 42 rings 42 3 3 0 0 0 0 0 1 6