3546373 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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 12 13 13 13 14 15 15 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 11 20 14 16 8 14 31 9 16 35 16 17 36 8 10 13 12 10 11 29 12 30 32 33 34 15 18 19 23 24 21 37 22 38 39 40 41 25 44 25 45 26 42 27 43 46 28 47 28 48 49 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 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 0.351 -4.0959 3.2203 -3.2159 2.2521 4.5503 -0.9125 -1.8443 0.8828 0.4515 -0.0501 -1.4143 -1.3464 -4.2463 -5.5941 3.3345 5.8616 -6.6706 -5.8106 0.5693 -7.9636 -7.1036 6.9426 6.0371 -8.18 8.2355 7.3301 8.4292 1.1199 -2.1063 -3.448 -2.0434 -0.5019 -1.826 2.4981 4.4901 -6.5246 -5.0189 0.9249 1.328 -0.3657 6.8029 5.2424 -8.8018 -7.2745 -9.1869 9.0914 7.4827 9.4359 -2.8259 -1.4816 1.3691 0.3541 -0.7617 -0.5495 1.1222 0.0856 -0.4892 0.8348 -1.5257 -1.2381 2.5493 -0.4193 0.0792 0.1497 -0.0182 -0.8075 1.4441 -3.5131 -0.3295 1.922 -0.8813 1.354 1.0352 -0.3577 1.8775 1.0215 1.6821 -2.0741 1.2601 2.7939 3.2415 2.7424 -1.7461 -1.563 -1.8755 2.1844 -4.5214 -3.0039 -3.5922 -1.9572 2.0823 -1.0199 2.9858 1.4077 -1.024 2.9514 1.4292 -0.1079 -1.028 0.0633 0.1479 -0.0365 -0.0742 0.1385 0.1019 0.0086 0.0918 -0.0277 0.0189 0.2285 -0.403 -0.181 -0.0083 -0.0726 -0.1576 0.0089 1.1222 0.0555 0.2221 -0.1449 0.0006 0.2454 -0.1437 0.0018 -0.0704 0.1253 0.031 0.5383 -0.5802 0.1388 1.1938 -0.102 -0.1299 -0.2979 -0.0461 0.8926 1.7249 1.6858 -0.2024 0.0588 0.0745 0.3592 0.4092 -0.1998 0.0588 -0.0694 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00361D0500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.1634 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.721 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186520995202286633 10050765 1 18050286964350167377 10299344 5 18413107264289769805 11135926 11 18336537257837286399 11315181 36 17989491823330924633 12522641 33 17989209226671866198 12539765 74 18273222993195561382 12838862 33 18338219527295650580 13533116 47 17458616762537250490 14251764 18 18335417976068409737 14251764 46 15140680280590116473 14394314 77 18410858724947580265 14937079 2 18335703900895853892 15064981 194 17971211441712627724 15461852 350 17203601615270321533 15840311 113 18187087278657452756 15849732 13 18040154037235111534 16087824 20 18341333280920075297 18608769 82 18411979165412562061 18681886 176 17560509686468192459 22224240 67 18187083953302862019 232437 2 18341895194741132935 23559900 14 18199178667635251888 249057 3 15913322520118304661 3178227 256 18336276712124913217 335352 9 18411981385863051708 350125 39 18411134732140655664 4073 2 18260552267998923698 4258327 124 17604727689193687764 4325135 7 18273496771427288148 4339292 15 16199576014215285919 4340502 62 16370723721260600490 5219985 9 10952052247228201906 5758199 1 18334857216659248275 59755656 520 18114455747269646454 67123 10 18412263947925222477 99344 41 18412262839781968982 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.68 26.61 2.47 0.69 9.88 1.24 -0.02 -10.18 1.03 -0.05 -0.51 -0.17 0.18 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1174.597 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 7 5 8 6 4 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 43 1 -0.36 10 -0.15 11 0.08 12 -0.15 13 0.14 14 0.54 15 0.09 16 0.69 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 0.28 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.57 30 0.15 31 0.37 35 0.37 36 0.37 37 0.15 38 0.15 4 -0.55 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 6 -0.55 7 -0.14 8 0.12 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 6 15 18 19 21 22 25 rings 6 17 23 24 26 27 28 rings 6 7 8 9 10 11 12 rings 28 0 0 0 0 0 0 0 1 6