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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 4.2049 -10.7396 4.1928 4.9645 1.9185 1.1116 5.3797 5.1515 5.243 6.5328 6.3302 6.4492 4.0641 5.1007 3.1669 3.4653 2.371 4.7778 0.9537 2.6301 5.0078 3.9325 -0.4097 -1.5149 -2.8965 -3.2067 -3.8941 -5.5122 -4.5145 -5.202 -6.8688 -7.3456 -7.6996 -8.6532 -9.0071 -9.4839 5.631 4.2217 4.366 6.1161 7.4763 6.6021 7.2662 6.2229 7.3445 5.5931 3.2773 3.7514 4.2525 6.0101 4.9418 4.1033 4.8753 5.6414 1.7949 6.0264 -0.4917 -1.4178 -2.4661 -3.6712 -4.7035 -5.951 -6.7461 -7.363 -9.0276 -9.6527 6.5631 -1.8967 0.0363 -6.3371 0.4057 2.5945 -2.0941 -4.2315 -3.6247 -1.6536 -3.775 -2.2541 -1.4087 -5.7573 0.9096 2.2359 3.0651 2.739 1.2906 4.3993 4.0761 4.907 0.7897 1.5248 1.0126 -0.1701 1.7104 0.0429 -0.6549 1.2255 -0.4595 -1.1997 -0.2049 -1.6853 -0.6905 -1.4307 -1.7799 -3.8811 -3.9174 -4.0469 -1.9815 -0.563 -4.1961 -4.1385 -1.9762 -1.8317 -1.7442 -1.6834 -6.0738 -6.1497 0.3959 -6.0073 -7.3491 2.1164 5.059 4.4546 -0.2695 2.5787 -0.7386 2.6367 -1.5931 1.8186 -1.3969 0.3397 -2.2559 -0.4986 -0.746 -0.0625 0.8501 -1.5085 0.5669 -0.0372 1.1432 -0.2574 1.1511 0.231 -1.1264 -1.1705 0.7641 -0.1817 0.5495 0.2503 -0.0455 0.2384 0.2686 -0.35 -0.0693 -0.3638 0.2755 0.0019 -0.008 0.6633 -0.6888 -0.0268 0.6539 -0.6983 -0.0353 1.0467 -1.1264 1.0375 -1.1357 -0.0539 2.1659 -0.7251 1.7418 1.667 0.688 0.1588 -0.7369 -2.1549 -1.7388 -1.7093 1.451 -0.249 0.436 0.2875 1.4322 -1.9424 -1.4293 0.4545 -0.5824 -0.0776 0.5023 -0.25 1.2179 -1.2129 1.1684 -1.2158 1.9311 -2.0042 1.8823 -1.9877 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0418096F00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.6906 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.928 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 140 18410295826538644844 10411042 1 18264202518624175800 10951579 204 16371272334956001629 11607047 191 17271146946922949592 11621639 208 18191030199267477362 117089 54 18338520724878391523 12522641 68 17616827965098146020 13008946 119 17838889688477458296 13008946 170 18128805520847747088 1361 4 18266456689054339763 13782708 43 18187081715983259103 14118638 360 18341900727118725753 14675020 138 15123511401916236941 150020 25 17894904149565952119 15152005 1 18054789481789549390 15328684 2 17417547856119945259 15467298 65 18056183902998730935 15890870 6 17901952168866352228 16990366 60 18189609446092942858 19301679 30 18059579027184319169 19315958 150 18189617314673150881 2026 5 18340765923750005055 20982279 24 17968957327260321539 21057603 323 17041486584535962868 21130935 74 18411139169490290657 22899556 105 18196105344453798374 23523788 1 17979043057238296778 24771750 20 18188781668946582660 255183 451 18411420571036130876 2835820 82 18411419488525153987 3504750 166 18130783431376920997 4073 2 17751640094753424529 45270241 37 18263365957236409125 6441014 3 17762616192805786306 9555976 147 17416696747999765185 9831232 110 18336260150430540406 9962374 69 18340477949991195215 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 715.54 29.33 8.6 1.08 79.61 0.35 0.1 -27.66 2.85 -30.1 2.96 -0.13 -0.79 1.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1552.148 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 391.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 17 7 32 16 26 12 11 18 39 10 24 27 14 15 9 6 34 20 19 33 31 25 13 28 35 30 4 37 8 22 23 38 2 36 21 1 29 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.18 13 0.37 14 0.27 15 0.41 17 0.31 18 -0.15 19 0.65 2 -0.19 20 -0.15 21 -0.15 22 0.18 23 -0.18 24 -0.18 25 0.03 26 -0.15 27 -0.15 29 -0.15 3 -0.87 30 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.19 4 -0.99 5 -0.62 51 0.4 52 0.36 53 0.36 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 donor 1 4 cation 1 4 donor 3 3 5 15 cation 3 5 6 19 cation 6 16 17 18 20 21 22 rings 6 25 26 27 28 29 30 rings 6 31 32 33 34 35 36 rings 6 5 6 15 16 17 19 rings 6 7 8 9 10 11 12 rings 36 2 0 2 1 1 0 0 1 3