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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 -2.6904 5.4741 -0.2974 4.848 3.2469 -0.4655 6.0078 7.1522 6.7742 5.2568 6.2719 3.5279 2.5692 -2.4508 1.2366 0.908 -0.9787 1.9408 -3.4756 0.2151 -2.5451 -2.7644 -1.2443 -3.5515 -4.3311 -0.3826 -4.483 -5.2625 -0.1688 -5.3387 -1.3638 0.0029 -1.1499 -4.5642 -6.1768 -1.7475 5.8704 8.1421 7.1586 7.0444 7.2666 5.0007 4.8127 7.3169 6.0352 2.8071 5.6619 1.7539 -3.458 -2.5718 -1.6999 -2.5754 -3.8112 -2.1398 -1.96 -0.5697 -1.7527 -2.8783 -4.3092 0.2961 -6.0663 -1.8414 1.0641 -0.2061 -0.5604 -1.4468 -5.3287 -3.6064 -4.8152 -6.5441 -5.6578 -7.0371 4.5178 -2.6021 -2.6255 0.3051 -1.3745 -1.2123 -0.5699 0.4241 1.622 1.6903 -1.4352 -0.0712 0.926 -2.6587 0.562 -0.769 -2.1639 -1.6904 -1.5221 1.5878 -3.5295 -3.6192 -0.6446 -0.764 -1.2469 1.9132 0.2694 -0.2135 2.2524 0.5445 2.9032 1.2226 3.2426 1.08 0.0817 3.5679 -1.194 0.0262 0.7215 1.4373 2.5449 2.3235 2.1049 -1.7601 -0.9148 1.9692 -3.1387 -2.7432 -4.1397 -3.0185 -4.228 -3.1707 -3.9476 -4.5201 0.083 -0.1598 -1.398 -0.9552 -1.8204 2.0264 1.3484 3.1692 1.3772 0.1503 1.6084 3.7625 0.6682 1.0897 2.1222 1.1129 -0.0383 -0.5945 0.1036 -0.8209 -1.083 0.1068 0.4898 0.7478 0.3225 0.5694 -0.286 -0.1396 -0.9089 0.2659 0.184 0.0002 0.3422 0.5742 -0.1566 0.6385 -0.1122 0.2608 1.2763 -1.1826 1.8564 -1.2806 0.9547 -0.9571 -1.3823 0.853 1.4255 -0.3156 -1.0099 -2.226 1.3727 -2.6318 1.994 0.1549 1.2143 0.3277 1.6257 -1.3326 0.0332 0.7183 -1.0511 -0.94 -1.843 0.0057 -1.6098 0.8272 1.2528 2.2338 1.3226 -2.1645 -1.1658 -1.1314 1.4727 2.5686 2.4379 -2.112 1.8748 2.3823 -0.3977 -1.949 -2.4462 -2.1656 -3.0831 2.2787 -3.298 -3.1632 -2.4071 1.9561 2.9511 1.9707 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04014E3D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 153.2538 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18260263050108229335 10290309 65 18114458960021423603 11513181 2 18057035805656296599 12156800 1 16263249561065447565 12522641 33 17759522171897572173 12788726 201 18269541780482861489 13911987 19 18337092498661625343 13947920 24 17895739708861328661 14004853 49 17978541679250364057 14394314 77 18341056229490589689 14840074 17 18410582798461272579 14931854 50 18193533637636531573 14955137 171 18264220269259786579 15183329 4 18343017800672017918 15274700 242 18042117665991439761 15276724 80 18412548678408080734 15361156 5 18338247058969948326 15849732 13 18412271653323645483 16110190 28 18336552715197191667 17980427 23 16486430895833503841 18336668 15 18040998500920318749 18603816 31 16486962969721234710 19311894 1 18339358686020315339 19958102 18 18336825274059458934 20775438 99 16975281600370806767 21236236 1 18341050718366540416 23559900 14 18340760555045562504 2818148 4 17462863295761411359 3380486 145 18339093699427971731 350125 39 18410575124204508352 4058900 60 17548983252007462944 469060 322 16660652803911192893 504579 68 18115038485081042444 57527358 35 14907031925447653955 6009941 240 17240481429456127027 7226269 152 18408318903988085073 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 706.91 14.73 4.28 1.7 20.85 1.13 -0.43 -1.81 -0.24 -2.92 -0.04 -2.32 0.3 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1525.043 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 394.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 62 55 76 72 31 52 77 85 81 60 32 54 69 20 48 28 47 84 59 4 82 35 80 45 65 3 56 78 51 49 43 79 53 57 39 61 58 83 70 75 40 86 16 73 71 63 50 68 19 18 23 25 33 14 13 29 42 11 36 30 10 26 66 6 34 74 24 9 67 15 2 38 17 64 8 21 12 27 5 37 41 44 22 7 46 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.19 10 0.37 11 0.28 12 0.41 13 -0.15 14 0.2 16 0.12 17 0.57 18 0.16 19 -0.14 2 -0.68 23 0.3 24 -0.15 25 -0.15 26 -0.14 27 -0.14 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.14 33 -0.15 34 0.14 35 0.14 36 0.19 4 -0.84 46 0.15 47 0.4 48 0.15 5 -0.62 58 0.15 59 0.15 6 -0.48 60 0.15 61 0.15 62 0.15 66 0.15 7 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 2 donor 1 3 acceptor 3 14 21 22 hydrophobe 3 4 5 12 cation 5 4 7 8 9 10 rings 6 19 24 25 27 28 30 rings 6 20 26 29 31 33 36 rings 6 5 12 13 15 16 18 rings 36 1 0 1 0 0 0 0 1 1