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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 9 10 11 14 43 1 1 10 1 12 9 44 2 1 13 6 23 24 49 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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 73 74 75 76 77 78 79 80 81 0.7936 4.1233 5.0329 -4.6994 -6.9027 3.4224 -1.8199 2.3456 1.5576 0.3284 2.4271 -0.4792 4.4919 1.1279 2.4073 3.377 1.451 -0.1901 1.2253 0.7755 0.4637 1.3559 4.391 5.8469 -2.6656 -2.4255 3.2779 1.794 -0.2759 0.3168 0.9398 -3.8256 1.6266 -0.7044 0.8924 -0.1041 -3.6162 -5.111 -4.7103 -6.202 -5.9684 -6.0917 2.1656 -0.2645 1.7517 3.0044 -0.5462 0.0511 4.4019 0.6788 1.9926 0.41 -0.646 -0.9812 3.348 4.8691 6.0994 6.6423 5.8878 -2.1184 -3.0198 -2.5397 -3.4055 -1.8083 2.7725 4.1722 3.5842 2.3792 -0.755 -0.2542 1.3996 2.0731 -1.5149 0.7653 -0.4522 4.9393 -2.6385 -5.2702 -7.1947 -6.1723 -6.4793 1.4433 -0.3462 3.7476 -1.6937 -0.7489 0.9109 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-1.8368 -1.4896 0.4283 1.3474 1.8545 -3.4587 -2.3295 -3.0015 2.6615 1.0073 3.7441 -3.5028 5.0043 -0.7303 5.5427 -2.9579 1.6558 -0.6433 -0.6783 -0.1155 1.2794 -0.4557 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039662A800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 131.4662 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.219 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10985338 15 17773012353975268552 11421498 54 17560527200611570393 11578080 2 17413580994049734368 12128747 34 16983762855041659329 12156800 1 17696157655520188312 13383661 66 17630072415102572415 13726171 33 18336551517223829897 14068700 686 18409728439399633165 15001296 14 18337113346222285645 150020 26 17771907135016873143 15131766 46 14492471031046387564 15297060 5 18202570583512815683 17909252 39 18197794214358829983 19319366 153 17822562936408130507 20764821 26 18125691622539652119 21133410 90 17057260035367989091 22121540 332 16984034786131045690 23559900 14 18051971420912464623 25222932 49 17894909655413767963 3493558 16 15435687183069114463 6823239 73 18268431222579229127 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 820.05 11.21 5.98 3.44 17.36 2.26 3.96 -5.39 -1.78 -0.93 -3.33 -3.49 2.16 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1791.326 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 446.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 33 51 45 42 44 32 22 18 17 28 36 23 47 8 43 39 2 34 20 46 41 6 26 40 3 21 16 7 29 35 4 11 48 49 19 50 30 24 38 14 25 15 52 37 13 12 9 5 31 10 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 -0.24 16 0.71 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 25 0.41 26 0.27 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 0.08 42 0.56 5 -0.36 6 -0.66 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.4 77 0.15 78 0.15 79 0.15 8 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 4 5 39 41 42 rings 5 8 15 17 20 22 rings 6 19 21 28 30 33 35 rings 6 20 22 29 31 34 36 rings 6 32 37 38 39 40 41 rings 42 3 3 0 0 0 0 0 1 1