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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 5.404 1.1228 -5.4329 -7.6249 3.0024 3.2526 -0.6279 -1.5096 -1.1137 -2.4036 3.8808 3.467 3.9065 4.3479 4.788 3.5449 4.375 3.3167 2.583 3.6395 1.8136 1.3505 4.2203 1.6315 4.7202 0.783 -2.6079 -3.8938 -4.0454 -4.9939 -5.297 -6.2457 -6.3973 -4.2594 -8.6969 4.9065 2.4285 3.539 4.2815 2.9102 4.5813 5.369 3.9838 4.7329 5.8343 3.3808 5.0684 3.6562 3.8482 2.3302 3.0287 2.9152 1.3016 1.5824 0.9204 0.574 2.289 4.3158 5.1064 5.5827 0.8168 1.1317 -3.1686 -4.906 -7.0546 -3.8683 -3.5016 -4.5518 -8.5303 -8.8966 -9.5965 1.352 -1.9191 2.0542 0.3834 -0.9869 1.8154 -1.1697 -0.3715 -2.3209 -2.2959 -1.4113 -0.7688 -2.9384 -1.2419 -3.4078 3.0968 -2.7643 4.2374 3.4311 -0.2413 4.4956 4.0164 1.0401 -1.292 -1.0684 -0.8063 -1.1193 -0.7317 0.485 -1.5702 0.8632 -1.1919 0.0248 2.8524 -0.5301 -1.0791 -0.9854 0.3214 -3.3695 -3.3655 3.0869 -0.8678 -0.8163 -4.4988 -3.1583 -3.1282 -3.0695 4.0138 5.1334 2.5698 4.1969 0.0558 3.9231 5.5529 4.8325 3.251 1.4952 -2.0269 -0.5382 -1.2798 0.285 -1.2548 1.1114 -2.5241 -1.8925 3.173 2.3527 3.7604 -1.4826 -0.6629 -0.0853 1.1486 -0.4608 -1.287 -0.9293 0.529 0.413 1.4961 0.8778 1.9807 1.6682 -0.5344 -1.8605 -0.6392 -3.0139 -1.7935 -0.1806 -3.1142 0.8029 -1.3145 1.6194 0.749 -0.6271 1.0363 0.4722 2.298 1.6341 1.0106 0.511 -0.154 0.6904 -0.6398 0.2049 -0.4603 -1.4286 -0.7045 -0.3382 -2.1274 -1.796 0.2972 -0.7884 -0.5352 -2.8697 -3.956 -1.881 -1.5778 -3.4015 -3.906 1.8193 0.4593 -1.9408 -1.9613 2.381 1.5314 0.9127 -1.2168 -0.5132 0.4136 2.6413 3.1763 1.6584 1.7051 2.5698 -0.275 1.2048 0.3806 -0.4569 -2.0419 -1.9663 -1.2192 0.3643 -1.1427 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009ED4D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.6148 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 18045759244809481973 10864689 126 17757261588279050981 1200032 147 14057298514485362270 12596602 18 13190353357080808221 14347329 18 17168440258919484047 14537116 161 18335704893338618029 15082195 135 18343310291981094090 15264996 44 18410864277696547813 16067689 134 17833827171850000789 16067689 302 18192993941184585039 16988056 13 18411709794202311532 20715895 44 18335133245496050361 21315764 268 17968081024459925169 21857420 4 18336275565812224748 21860390 5 18411422851710971484 21968339 14 18341907332983330572 23516275 100 18116143549464528253 23559900 14 18341062873298243458 25223398 141 16662030444810275756 3044373 193 18343866641044541935 3298306 158 18050007984839627057 34797466 226 18342454855340436219 376196 1 17977662344846539096 4066623 53 18263651671782755486 437795 70 17981620272804628436 46194498 28 18413386557939922335 5081480 168 18125754273074377004 508180 173 18188502254493662697 5109719 28 18334579083668105091 513532 50 18410016567738588092 5223283 242 18268444438130347355 5951187 136 18260546766430186498 60123966 16 18412829113797120366 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 666.92 18.08 5.12 2.34 38.57 6.14 0.85 -3.52 6.04 -7.9 1.4 -3.37 -1.58 4.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1402.508 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 376 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 138 85 51 7 45 103 74 121 29 110 25 134 86 61 78 92 72 137 84 43 117 53 35 80 38 59 127 34 88 143 27 46 129 151 63 105 73 67 133 123 48 36 69 15 124 128 91 52 82 79 55 62 116 96 132 19 21 33 66 56 64 44 120 76 60 100 39 30 23 118 20 70 26 89 37 94 83 32 122 68 135 102 113 41 28 8 24 99 49 130 81 106 22 112 12 101 75 93 119 71 57 17 50 115 31 4 152 95 131 140 142 114 40 77 3 16 144 111 65 9 98 54 125 97 139 47 90 11 109 107 146 148 13 10 58 141 104 14 149 150 108 147 42 126 87 136 145 18 2 5 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.57 10 -0.23 11 0.3 16 0.3 2 -0.57 20 0.36 23 0.57 24 0.57 26 0.32 27 0.46 28 0.05 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.08 34 0.28 35 0.28 4 -0.36 5 -0.66 57 0.37 6 -0.73 63 0.15 64 0.15 65 0.15 7 0.58 8 -0.71 9 -0.42 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 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 3 8 10 27 cation 5 16 18 19 21 22 rings 5 7 8 9 10 27 rings 6 11 12 13 14 15 17 rings 6 28 29 30 31 32 33 rings 35 1 0 1 0 0 0 0 1 2