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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 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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 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 666.92 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 2019.06.18 1402.508 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 376 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 65 29 55 47 37 36 81 61 71 39 8 78 57 45 56 77 19 42 64 43 13 53 79 34 32 21 33 22 26 68 72 11 35 58 54 30 9 49 23 62 20 70 46 6 76 63 41 52 16 38 7 80 15 31 14 10 59 12 3 69 74 48 25 73 5 60 2 66 75 67 18 44 40 28 51 24 50 4 27 17 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 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 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 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 1 0 0 0 0 0 1 2