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1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 12 1 15 13 43 2 1 14 13 17 18 46 1 1 15 2 12 16 47 1 1 16 15 19 21 48 1 1 23 3 27 22 59 2 1 27 4 23 32 63 1 1 19 16 54 22 23 28 1 1 32 27 69 34 39 73 3 1 38 35 41 39 34 77 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 82 83 84 85 -0.4178 -0.6176 -5.8015 -4.3407 2.8089 5.2684 0.3976 -6.0203 5.4079 1.3286 -7.8523 0.2393 1.6344 2.5284 -0.6527 -2.1365 3.8303 2.8738 -2.8907 3.8407 -2.285 -3.7631 -4.3815 4.5664 3.0186 0.0216 -3.8259 -4.1512 2.5175 4.4549 3.2604 -2.3264 5.6866 -1.435 0.345 -6.5086 -4.279 -0.931 -1.7229 6.2144 -1.3235 7.4191 0.3442 2.187 1.5067 1.9777 -0.2239 -2.5865 3.9561 4.7075 3.3768 3.5378 1.9775 -2.6622 -1.7648 -3.3402 -1.8788 -0.9689 -4.1747 -0.6028 1.0565 -0.1034 -4.1916 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-1.0799 0.4312 -0.1906 1.0385 2.5812 0.0973 -2.2984 1.7223 1.5903 -2.303 -1.2146 3.5231 -3.627 4.1017 -0.1503 -1.7652 -2.0112 0.4494 0.8203 -0.9592 -1.7399 -0.195 0.3798 1.6685 1.3745 1.8106 1.7763 1.0123 0.2559 -1.8212 2.1947 -3.2386 -2.7545 -1.5865 -0.0361 -1.3481 -1.8679 -1.607 1.2306 0.1474 1.9833 -1.1381 2.47 3.0262 0.3613 0.6797 1.4568 2.3986 -1.3114 3.7615 -3.5849 -3.9471 -4.3906 0.7798 1.9373 3.9082 4.7843 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030A080B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.5483 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.071 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10256941 240 17102831124638265460 11578080 2 16988268872793411822 11828532 37 17750533913168058155 12422481 6 18343868835245315922 131258 38 17895195545416723522 13560911 23 18189900987971932923 14395042 24 17986101045467512631 14725015 67 17400086270560285341 14950920 106 17969775474715483082 15264996 154 17901128595732611726 15968369 153 17988929942471087793 18393751 57 18131346376418787879 19319366 153 17183078366832602173 1979834 28 17987253156957518335 20764821 26 18127678542771568556 21033648 29 17846504746194882083 354706 109 18124858089182384945 50009960 94 17897152735800569915 6004065 56 18202007638539994657 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 802.44 14.88 5.62 3.51 0.44 3.28 0.51 -2.46 19.67 -2 -2.99 2.92 -0.94 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1643.214 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 457 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2010.09.21 1 9 10 8 7 5 4 6 11 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings 42 6 6 0 3 2 1 0 1 824