59083440 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 8 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 16 18 18 18 14 15 11 27 13 28 15 29 16 30 17 10 12 17 26 10 17 18 12 13 19 15 20 14 21 16 22 23 24 25 31 32 33 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 2 13 12 19 2 1 12 8 11 15 20 3 1 13 3 14 11 21 2 1 14 1 13 16 22 3 1 15 1 4 12 23 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 1.7546 1.716 2.2974 1.9649 4.0752 -2.4867 -4.0819 -1.0641 -3.3545 -3.0816 0.8034 0.1077 1.5754 2.5102 1.0649 3.2288 -2.3145 -4.715 0.086 -0.223 0.8587 3.2753 0.4858 2.5126 3.8377 -0.9282 1.1989 1.6539 2.2271 4.5198 -5.0234 -4.7816 -5.3819 -0.7996 2.347 0.3767 1.3001 -2.1787 1.9165 -2.3975 0.1477 -0.2308 -1.6923 1.2595 0.9719 0.0295 -0.4926 0.3182 -1.773 0.6966 0.2008 1.5731 1.9274 -0.7576 0.2522 -0.0584 -2.5805 -1.6167 -0.8567 3.1229 0.6862 1.0129 -2.9955 -0.2204 1.2903 -0.1493 1.0243 -0.5919 -2.424 2.0983 0.4926 0.0101 -0.127 0.3759 -0.0711 0.0443 -0.761 0.5762 -1.2485 -0.1516 1.5881 -0.5673 0.0989 -0.3664 -1.5287 1.0046 -1.515 0.1036 2.4396 -0.7521 -1.4628 0.3605 -0.316 -3.084 2.9893 0.2084 -1.328 -0.4241 0.4273 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03858AB000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.9059 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.957 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10610426 29 18264767650035620986 11471102 22 15913323546631091808 11715629 250 9799693714302281187 12346645 44 10735580389313716390 12932764 1 17240473720100626045 13296908 3 18270118041199237763 14115302 16 18338241453346075469 16752209 62 18189325793810126277 16945 1 17912666617324586996 18186145 218 16732696182134813419 19862831 5 17385726902605585525 20281475 54 18341898532579328027 20645477 70 18334291015790026295 21452121 199 18341330067265562360 231179 274 11314314944638148246 23419403 2 12832252388570240880 23557571 272 18261374655641731073 23559900 14 18412820291739083025 25 1 14924526134397354936 276578 36 12319442278372589694 3060560 45 16877661249222052074 568465 68 17346312644485793062 633830 44 16226060980488443709 7364860 26 18410855507568500624 74978 22 18407760322523143733 81228 2 16411561618809497056 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 314.4 7.38 2.17 1.48 6.82 0.56 -0.08 4.5 -0.74 -0.08 0.02 -1.56 -0.46 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 626.32 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 181.4 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 47 68 39 59 28 29 72 45 64 53 21 56 44 73 11 51 65 70 27 69 66 62 5 17 32 30 2 40 49 12 67 74 61 9 18 4 63 54 43 20 57 13 3 16 10 71 58 25 38 52 8 19 41 6 60 42 48 35 7 22 55 24 33 14 23 36 34 37 46 15 31 50 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.56 10 -0.02 11 0.28 12 0.3 13 0.28 14 0.28 15 0.56 16 0.28 17 0.69 18 0.3 2 -0.68 26 0.37 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 4 -0.68 5 -0.68 6 -0.57 7 -0.16 8 -0.73 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 donor 6 1 11 12 13 14 15 rings 18 5 3 2 0 0 0 0 1 2