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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 -0.1263 2.3578 2.8161 8.7226 0.7705 2.5543 4.6039 0.2892 -1.0073 -0.534 1.2105 -2.352 -1.0116 2.0426 3.0841 -3.5447 -2.3788 3.2975 -4.7643 -3.5983 -4.7912 -8.3776 -8.4229 -8.5788 -7.8241 -7.721 -6.0404 5.3875 -7.0906 6.6847 4.8627 7.4571 5.635 6.9323 9.4556 0.2374 -0.9795 -0.5735 0.8977 1.2479 -1.0344 -2.0144 3.7141 3.6996 -3.5332 -1.4782 -0.4651 -5.6856 -3.6039 5.0424 -9.1883 -9.6458 -8.2356 -7.9594 -9.4672 -6.8204 -8.3395 -8.1779 -6.6671 7.1004 3.8549 5.2242 7.476 8.9821 9.6254 10.4394 3.812 4.3033 -1.035 -1.7736 2.7416 1.1002 -0.0446 1.543 2.3429 3.3357 1.2265 1.6185 3.1351 3.2243 2.2692 2.3399 0.2405 -0.0815 1.6835 -0.4159 0.3056 -1.6249 -2.4093 -2.7171 -3.9307 -3.7314 -0.3669 -1.1347 -0.9321 -0.9149 -2.427 -1.9875 -3.4995 -3.2798 -2.9156 0.73 2.8256 4.3827 0.3088 2.0288 2.0798 3.553 2.8266 1.9245 3.4134 -0.3628 3.6776 2.2598 -1.4913 0.866 -0.8894 -2.9634 -2.4359 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18410295835630240043 2747138 104 17917153793223501214 3383291 50 18334859398434693275 3711267 37 11455883711013657642 393628 194 10159691383658662779 406291 66 18333732407495101383 4169191 19 9295299326972583183 439807 62 18334581248278640431 4760202 70 17968388879885638286 50009960 94 18341610447711824607 5104073 3 17917717889844422673 5718773 13 18408042918501941767 6201320 82 9439128705790642663 6691757 9 16128360581053076389 9962374 69 18337105764992767038 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 681.86 28.96 6.03 1.43 5.45 0.42 -0.45 -50.53 -7.47 0.13 -2.46 -0.26 0.53 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1467.802 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 372 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 97 30 109 59 84 120 49 101 58 46 56 93 92 23 63 66 114 122 79 89 102 41 44 96 42 74 64 86 71 32 54 123 77 37 119 27 69 95 17 48 22 34 53 108 78 35 62 94 18 29 20 113 31 104 112 55 105 87 40 28 45 51 85 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