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18 48 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 -4.1287 5.4552 6.1436 2.0456 2.3823 -1.6908 -1.106 -5.0051 -3.9145 2.1619 1.6893 -0.7023 -0.4831 -2.6055 3.5302 3.8763 -0.344 1.0122 1.0831 0.775 -1.4724 -1.4981 -1.2194 -2.2259 -2.6314 -2.1454 2.5506 -4.7716 2.5721 -2.7733 -5.8644 -4.1872 -6.3728 -4.6957 -5.7883 4.3122 4.4969 -2.8893 -6.3321 4.3234 4.0014 5.2831 5.9688 4.9867 6.1975 -0.2619 1.1645 0.3226 1.5699 0.7659 -1.7692 -1.1315 -2.8833 -1.7022 -3.4317 -2.7157 3.7285 -6.3367 -3.3492 4.4814 -7.2229 -4.2334 -2.9921 -7.4089 -6.1864 -5.831 3.6817 2.9851 5.4615 6.7467 4.8161 7.1113 -0.5868 -4.4638 4.3951 -1.1306 1.46 -3.3407 0.1465 -1.7068 -0.1867 -1.4344 3.0598 -1.3842 -0.5107 -0.8403 -2.6141 3.0051 -0.8714 -0.1607 0.8812 0.2273 0.0128 -2.5108 -0.6059 -2.664 -1.1181 -1.7475 -1.7092 0.8207 2.5714 -2.5534 0.6755 2.0747 1.7842 3.1835 3.0383 -3.4328 4.1106 -3.7299 4.2238 -3.5599 5.0373 -4.5163 -5.0836 5.9935 5.7613 -1.751 0.348 1.6558 -0.4707 0.9929 0.7312 0.6149 -3.52 -0.7832 -0.5615 -1.8529 -2.7197 -0.2892 2.2191 2.4776 1.6582 4.1557 -4.7737 4.1218 5.1416 4.3363 -3.0027 5.044 -4.775 -5.8326 6.8102 6.3286 -0.1583 0.3973 -0.5119 -0.4738 -1.4097 -0.8858 -4.8707 0.1316 -1.5369 1.7899 0.07 -1.6469 -2.7354 0.624 0.3013 -0.763 -0.3108 -0.28 -1.3841 -2.7184 0.2335 -1.7744 -3.9031 -3.0469 2.0878 -4.0071 0.6612 0.7032 -0.6246 2.3379 1.5579 0.5251 2.2344 1.2015 2.0564 1.1475 -0.1382 2.547 2.7797 2.5192 0.7526 2.96 1.9086 1.1332 0.5189 0.3418 0.6802 -1.2198 -3.0125 -3.5037 -0.5356 1.0836 -3.1513 2.5638 2.5818 -4.9234 -0.69 1.7175 -0.1483 -1.3864 2.8996 1.0527 2.7313 2.9523 2.1999 3.7463 3.1888 1.1239 3.9956 1.9557 1.8226 0.6262 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CBAFB100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.2167 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.095 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10985338 8 17561093518226040420 12988421 55 17900806460774964468 15219462 58 18188497989670129327 17974551 9 18261125070923592675 17980427 26 18338795723529424580 21987483 16 18190479297877827019 22440779 20 16807294583750160861 23191077 185 17917433189019939268 3552219 110 17535487932967610446 484985 159 11243619684621027269 563151 74 18262524821865337401 57527358 35 18411421722092758387 6058803 2 18271509996675821958 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 865.77 15.74 9.14 4.07 0.44 8.48 -4.22 10.78 14.14 21.62 6.62 -3.41 -3.24 -7.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1815.005 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 486 Conformer RMSD 7 2010.09.21 1.4 Diverse Conformer ID List 6 2012.02.08 1 67 64 40 13 11 78 27 71 55 39 51 46 33 43 73 18 48 56 5 75 26 19 38 35 22 59 74 6 50 42 24 61 21 69 62 31 60 32 34 77 76 53 44 63 12 16 66 23 20 10 25 37 3 29 41 68 36 15 30 4 45 70 54 57 49 7 8 65 2 47 9 72 52 14 28 58 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 60 1 1.45 10 -0.57 11 -0.57 12 -0.36 13 -0.36 14 -0.85 15 -0.49 16 -0.49 17 0.3 18 0.28 19 0.28 2 -0.08 20 0.3 21 0.36 22 0.62 23 0.62 24 -0.14 25 0.56 26 -0.14 27 0.78 28 -0.01 29 0.78 3 -0.08 30 -0.2 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.14 36 0.1 37 0.1 38 -0.18 39 0.14 4 -0.43 40 -0.15 41 -0.15 42 -0.15 43 -0.11 44 -0.15 45 -0.11 5 -0.43 53 0.15 56 0.15 57 0.37 58 0.15 59 0.15 6 -0.57 60 0.37 61 0.15 62 0.15 63 0.18 67 0.15 68 0.15 69 0.15 7 -0.57 70 0.15 71 0.15 72 0.15 8 -0.65 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 acceptor 1 11 acceptor 1 15 donor 1 16 donor 1 38 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 2 36 40 42 43 rings 5 3 37 41 44 45 rings 6 12 13 17 18 19 20 rings 6 12 13 22 23 24 26 rings 6 28 31 32 33 34 35 rings 45 3 3 0 0 0 0 0 1 9