70616896 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 8 8 8 8 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 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 19 20 14 36 14 15 37 15 6 7 11 12 8 21 22 9 23 24 10 14 25 10 26 27 28 29 13 30 31 15 32 33 16 17 18 34 19 35 20 38 20 39 40 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 5 6 7 11 12 3 1 8 6 10 14 25 3 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 0.9135 2.9736 1.035 1.9003 0.4199 0.774 1.6765 1.4845 2.3878 2.7214 -0.7099 -0.0826 -1.9351 1.8982 1.0604 -2.1032 -2.9073 -3.2437 -4.0476 -4.2158 -0.0781 1.4655 1.4108 2.4377 0.8241 3.3115 1.767 3.1746 3.4872 -0.4021 -0.9619 -0.6481 -0.7378 -1.3765 -2.8068 1.1653 1.7704 -3.3778 -4.8071 -5.105 -3.4702 -2.5913 4.0409 2.294 0.842 -0.3552 1.3021 -1.4925 0.1665 -0.99 0.4632 2.006 0.015 -2.5519 2.7473 -1.3323 0.9454 -1.7492 0.5287 -0.8187 -0.7294 -0.0153 2.0857 1.7341 -1.9555 0.5472 -0.1953 -1.8075 -0.6532 -0.3295 1.3154 2.7239 1.6808 -2.0801 1.9958 -4.1734 4.5621 -2.7992 1.2522 -1.1435 0.8106 1.2341 0.5971 1.772 -0.492 0.42 -1.2656 -0.3211 -2.001 -1.0646 -1.4691 0.3829 -0.7312 0.6551 1.0091 -0.4115 -0.3643 0.2751 0.3224 0.6421 0.9948 1.2024 -1.9866 -0.6087 -1.0622 -2.4529 -2.8284 -1.639 -0.3533 -2.161 -2.1153 -0.2249 1.1989 -0.7102 -0.6219 1.4465 0.984 0.5183 0.6036 1.1744 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435874000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.1868 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.71 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18189911970735466955 11578080 2 18115292380960364108 12035758 1 18051700137898662688 12506688 2 18263362495170436595 12553582 1 18269557139576140079 12716301 132 17470175116462544576 12788726 201 17766003796134621532 13140716 1 18049162473308843915 133893 2 17770463655831056012 13533116 47 18408608085265461019 14022347 108 17912950299850963901 14178342 30 18046905159078819419 14223421 5 18268151053493777959 14251745 187 17971772200431024007 14787075 74 18339084903730068846 14817 1 17409929124754340388 15375462 189 18262814985782615495 15490181 8 17548973811536814956 16945 1 18114466651874333893 19049666 15 18336537245015525277 19078846 21 18200323100088508801 20369508 70 18413102858212272695 21452121 199 17749659702011668190 21524375 3 17482537994729380913 21731228 192 17694770122927106577 2255824 54 18263372541151475421 229495 10 17462885018957441101 23419403 2 17829288503232986964 23526113 38 18052566488335997772 23558518 356 17693091181624557127 23559900 14 18114464560905917989 35225 105 16115936339575969619 6992083 37 16964082597198766686 7364860 26 18201161065213676237 74978 22 18130511915875215767 81228 2 17483115938397827912 8509985 295 18124607392606156801 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.11 5.67 3.76 1.46 6.19 0.76 0.18 -2.06 -0.26 -2.99 -2.17 -1.14 0.3 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 816.793 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215.3 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 80 24 68 67 50 61 37 82 84 62 11 16 39 47 38 69 28 79 14 56 81 76 18 49 53 66 70 46 65 13 63 8 15 23 78 55 27 74 19 71 64 45 4 60 5 59 51 35 34 83 43 31 85 3 72 58 32 36 22 40 7 77 2 17 12 41 30 33 20 73 6 21 48 29 75 54 52 42 26 44 10 9 25 57 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.65 11 0.14 12 0.06 13 -0.14 14 0.66 15 0.66 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 3 -0.65 34 0.15 35 0.15 36 0.5 37 0.5 38 0.15 39 0.15 4 -0.57 40 0.15 8 0.06 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 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 2 14 anion 3 3 4 15 anion 6 13 16 17 18 19 20 rings 6 5 6 7 8 9 10 rings 20 2 0 2 0 0 0 0 1 1