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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 -0.5977 5.5241 -7.2232 -6.1261 0.8127 3.5499 -0.2524 4.5603 -3.4717 -1.6713 -1.7278 0.9348 2.1702 1.1036 -0.3388 2.4467 3.491 -0.3192 0.652 -0.4334 0.5139 4.625 -1.5757 -2.2866 5.647 6.9569 5.4065 -4.1116 -2.3388 -3.5687 8.0265 6.476 -5.3416 -4.2467 7.7861 -6.022 -5.4742 -7.7137 -5.8419 1.1044 0.2777 2.1457 2.2081 -1.2182 -0.5253 3.5952 2.5243 2.5196 4.3264 -0.197 -1.2856 -0.25 1.5155 0.3342 1.4245 0.4459 -1.3104 0.3052 -2.1845 -1.4566 3.6455 7.2081 4.3905 9.047 6.2889 -5.7279 -3.8389 8.6189 -2.3191 -0.8209 -7.9092 -7.0564 -8.6764 -6.4431 -4.7836 -6.1071 5.139 0.5555 -0.8436 -3.3699 3.172 0.973 1.4258 -1.1563 0.4379 -1.1081 -3.2861 2.2305 2.6048 0.7985 2.3179 0.6061 2.3554 2.8134 4.5461 3.8163 5.5083 0.146 1.1273 0.0797 -2.0119 -1.5704 -3.2959 -0.4927 -2.0163 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MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 147.5077 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.379 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18261954038455849643 10622 236 18130507530265752547 11069576 57 18053385684369795772 11331351 85 18341622490188433073 11497681 19 18272375270210261822 11991303 11 17536312531922613652 12166972 35 18269556199083745243 131258 38 17485910141347150950 13690498 29 17971210144701205968 13726171 33 12468904366046653887 14068700 675 18202567267381163147 14340393 91 18187928322789069644 14674994 50 18191597341134988968 15361156 5 17970935292527317784 15419009 47 18341048524318811941 15927050 60 17614847314409815272 16126227 98 8430300334623172394 16989713 51 18195257624898667262 19301676 85 18411423890688148522 19315092 285 17489311923223614730 19438510 23 9511168626369573644 21458453 9 10447928408203107159 23559900 14 18269831085939203571 3103668 31 18042962086806614853 437795 70 18040428876519517581 46939830 39 17894922866252941142 508180 173 17968089833623148065 5776283 40 11819579050678933382 613672 6 18114751524834911760 6703917 75 10159689248742995992 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 744.26 19.92 7.07 2.31 11.21 5.56 0.09 -31.66 -7.85 3.57 -5.17 -2.61 1.08 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1596.916 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 407.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 4 19 11 72 67 34 62 38 44 24 66 73 13 32 50 23 26 35 60 47 68 65 71 31 20 5 79 6 9 70 21 33 78 63 48 30 43 75 39 64 14 29 7 54 69 55 12 52 28 46 61 77 1 51 45 41 17 8 57 74 15 58 37 40 2 3 10 25 56 59 42 18 16 36 49 22 76 53 27 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 47 1 -0.56 10 -0.62 11 -0.9 12 0.27 15 0.27 16 0.3 17 0.3 18 0.27 19 0.27 2 -0.57 20 0.28 21 0.28 22 0.69 23 0.41 24 0.48 25 0.12 26 -0.15 27 -0.15 28 0.31 29 0.41 3 -0.36 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 0.08 38 0.28 39 0.28 4 -0.36 5 -0.81 58 0.36 6 -0.66 61 0.37 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.4 7 -0.9 70 0.4 8 -0.55 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 12.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 16 1 1 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 3 10 11 29 cation 3 9 10 24 cation 6 1 5 18 19 20 21 rings 6 25 26 27 31 32 35 rings 6 28 30 33 34 36 37 rings 6 6 12 13 14 16 17 rings 6 9 10 24 28 29 30 rings 39 0 0 0 0 0 0 0 1 26