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-1.7306 -4.2448 -0.3761 -0.4564 -2.7777 1.9803 2.2581 -1.9404 -3.1976 -0.3904 -1.7633 -1.8438 -2.4972 -5.1403 -5.5817 3.0396 4.3922 5.4375 6.5676 6.1325 -4.4538 2.0579 2.1093 3.5913 2.2332 2.1354 0.1828 0.0417 -2.6148 -1.1641 -3.3463 0.5352 -2.2062 -2.41 -4.8111 -5.5021 -5.9699 -5.8759 -6.3407 -5.5767 2.8689 5.3993 7.5734 6.6147 -4.3017 -4.1195 -5.5327 2.8823 -0.0685 -0.8055 -0.0162 1.0397 -1.7724 3.4503 2.3672 3.2991 -1.9765 -1.6622 -2.7766 2.5361 3.9221 -1.4195 -1.3609 -0.082 -2.4623 -3.0196 -1.0704 2.3959 3.7823 3.0192 -1.7039 -3.3843 -2.0212 -1.5772 -1.8405 -1.1887 -0.5736 2.088 4.4371 3.4383 2.5269 2.4094 0.9229 2.0473 4.5172 -0.7993 -2.6496 -3.6345 -2.6574 1.788 4.2694 -1.0595 -2.6363 -1.1917 -4.0508 -2.6054 -3.9821 -2.9296 -2.4276 -1.1694 0.0342 2.5249 1.0461 2.0863 -0.1924 1.9395 0.6584 1.0357 -0.0806 -0.1195 -0.3614 0.4275 -0.3163 0.8144 0.1598 -0.3087 -1.284 0.6931 1.0487 -0.0017 0.731 -0.9634 -1.1975 0.4095 -1.2421 0.7349 -0.2328 1.781 -0.5806 -0.5043 -0.38 -1.2345 -0.6859 0.4649 -1.2128 0.0282 -1.4081 0.3616 1.4872 -1.0836 -2.0776 1.4539 1.927 -1.699 -2.0813 -0.5957 -2.0236 1.5241 2.6036 2.2262 1.283 0.2367 -0.7069 -1.4988 -1.0781 -2.1416 -1.0799 1.2164 -2.2055 -1.162 -1.0257 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0043AE7200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.5838 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 17619355299611083254 10675989 125 17758973893298817764 1100329 8 18410008798127334357 11513181 2 18269557319684977900 11578080 2 17702643562621724552 12107698 1 18335137626294301754 12156800 1 18051166659520021709 12422481 6 18264791960025556705 12788726 201 18260544502787749514 14117953 113 18342461422624863871 15420108 30 16756886803703937752 15876981 60 18261401043883654399 15968369 153 18130212835838764252 17492 54 17970895671248388037 1813 80 18338796818393105066 19319366 153 17460598004690552442 20764821 26 18410301314974132045 20775530 9 18261109703366940889 21133410 90 17346591994150278641 21641784 216 18041860462460175910 244849 19 17488438855272357288 3052486 1 18261392205167629402 3380486 145 18193577596035624200 4144715 1 17972319784015477139 469060 322 16805612421159316190 484989 97 18334289882435612093 5171179 24 18341043129011635249 6700243 42 17843717446138381942 70251023 43 18337390543042239850 7237137 82 18335147466565043420 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.53 12.27 5.84 1.31 9.71 5.26 0.15 -11.99 -0.71 -5.56 -0.98 -0.62 -0.13 0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1299.049 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 115 144 135 75 126 58 113 80 73 177 190 161 114 90 124 174 9 98 147 146 43 104 137 183 28 17 85 36 164 172 46 21 32 82 148 4 20 111 151 51 120 118 185 107 125 47 167 105 49 127 123 150 175 69 157 41 42 156 155 191 160 6 141 15 7 103 133 171 116 68 38 89 139 178 134 108 67 110 81 88 71 95 102 122 132 186 77 22 18 129 138 37 25 131 162 92 13 158 100 117 87 97 65 56 130 72 33 163 14 34 64 54 159 27 52 10 142 154 16 181 78 30 187 145 53 8 165 39 149 168 31 61 94 3 66 109 143 23 106 93 63 189 166 45 40 169 182 86 48 12 5 60 35 179 128 55 136 184 188 62 26 83 180 112 153 2 29 70 119 101 50 24 170 121 57 19 11 91 173 76 140 176 44 96 152 74 59 99 79 84 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.36 10 -0.14 11 0.09 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 0.12 17 0.62 18 -0.15 19 -0.15 2 -0.57 20 0.54 21 -0.15 22 -0.15 23 0.08 24 0.14 25 0.14 26 -0.11 27 0.09 28 -0.15 29 -0.15 3 -0.28 30 -0.01 31 0.28 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 5 -0.73 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.54 7 0.14 8 0.3 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 3 27 28 29 30 rings 6 10 11 12 15 18 19 rings 6 9 13 14 21 22 23 rings 31 0 0 0 1 0 1 0 1 4