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1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18 7 24 17 51 2 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 4.9353 -3.4286 -3.0565 4.3948 3.8376 -6.6334 2.7306 -1.4573 1.1734 -3.1417 -6.3139 0.2386 1.7078 0.2595 -0.2556 -0.6883 1.4495 2.8302 -0.546 -0.9379 -0.7939 -0.1882 4.0135 3.5472 -2.2046 2.1307 -0.9183 -2.7345 4.0501 -2.9473 -2.3114 3.9256 4.2074 4.2405 3.9586 -4.4678 4.116 -2.3461 -5.5261 -5.0154 -5.6926 -4.3379 4.5167 3.68 1.7488 1.93 -1.1826 0.4717 -0.273 -1.6637 3.388 -0.9629 0.3672 -0.0167 -1.6395 4.8222 4.2833 3.3589 3.2468 -2.729 1.8283 3.1306 2.1348 -0.3736 -4.0329 5.379 -2.4591 3.8073 4.2982 4.1418 -3.0929 -1.7583 -1.7397 -4.8008 -6.5362 -5.886 -3.549 -5.0313 -3.8798 5.4159 3.6094 4.6318 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1.9709 -0.5747 -0.7163 0.4272 2.7866 3.3138 0.105 1.6695 1.6058 2.4964 0.3876 -1.6254 -0.7307 0.0924 -0.9425 -0.2769 2.1265 -0.3568 1.8815 -1.9652 -1.557 -1.6304 -0.5428 -2.2745 0.6324 0.3186 1.7442 -2.4383 -2.3065 -0.9642 -3.7896 -4.0023 -5.1026 2.6712 2.8826 2.9343 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966D7D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 145.5513 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.376 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 16974461433205076600 11170278 133 18337121106700259871 12202916 173 17610898989471391026 12788726 201 17760370285754796130 1361 2 18123184602309043987 13617811 41 17401758022287794611 14725015 67 17333074830032033056 14790565 3 18411131438111489391 14932702 115 18130506447854522689 15082195 135 18193552260335645145 15198563 99 17834401498521565933 15274700 147 17321579384007633965 18365409 1 18200015275303379710 19319366 153 17913467066448624287 21641784 216 17832714843152323182 21792964 463 17605565559307530239 23559900 14 17978779122359272537 23576562 1 18189068529310882142 3534868 343 17982170011761095521 376196 1 18041567936153356409 4066623 53 17404295695646577431 57591035 28 17328582234083903589 6677587 24 17682078172967327477 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 845.38 12.24 11.54 2.41 3.44 5.2 1.27 -12.43 5.08 -18.62 4.27 3.29 -1.99 -1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1832.612 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 464.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 8 77 18 30 51 78 37 38 28 26 59 69 60 16 67 13 76 55 14 57 23 11 15 29 43 17 74 27 70 24 40 19 68 58 72 62 44 54 9 6 42 32 36 4 56 65 66 75 73 3 33 47 35 34 48 53 64 63 46 10 71 52 7 12 25 49 41 20 31 45 22 5 50 21 39 61 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 49 1 -0.68 10 -0.49 11 -0.41 12 0.18 13 0.27 14 -0.18 17 -0.33 18 0.45 19 0.3 2 -0.57 20 0.3 22 -0.15 23 0.41 24 0.28 25 -0.15 26 0.26 27 -0.15 28 0.69 29 -0.14 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 0.08 35 0.08 36 0.06 37 -0.15 38 0.28 39 -0.04 4 -0.36 40 0.11 41 0.18 42 0.18 43 0.28 44 0.28 5 -0.36 6 -0.02 60 0.15 64 0.15 65 0.15 66 0.4 67 0.37 68 0.15 69 0.15 7 -0.81 70 0.15 8 -0.66 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 16 1 1 acceptor 1 1 donor 1 10 donor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 9 cation 5 6 11 36 39 40 rings 5 9 14 17 21 22 rings 6 21 22 25 27 30 31 rings 6 29 32 33 34 35 37 rings 6 7 12 13 14 17 18 rings 6 8 12 15 16 19 20 rings 44 1 1 0 0 0 0 0 1 2