24818838 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 16 16 16 8 8 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 5 8 9 10 10 10 11 12 12 13 13 14 14 14 18 18 18 19 21 21 22 22 23 24 25 25 25 26 27 28 29 29 29 30 30 31 31 32 6 7 17 25 16 17 28 32 24 27 23 29 20 27 11 15 16 17 16 20 15 40 15 19 20 19 21 22 33 23 34 26 35 24 26 36 37 38 39 28 30 41 42 43 31 44 32 45 46 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 14 15 20 19 18 33 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 -6.1248 -6.1929 7.843 3.9178 2.7756 -7.3322 -6.1612 -3.0525 5.1454 -3.6264 -4.0328 -4.5022 -1.2994 -2.0599 -2.2896 -4.6253 -5.3279 0.4234 -0.8146 -3.2332 1.0242 0.9967 2.1985 2.7717 -5.0232 2.1708 5.0884 6.2915 2.3632 6.363 7.7094 8.6157 -0.6391 0.5841 0.5401 -5.497 -4.0835 -4.8587 2.6115 -1.6813 2.9105 1.291 2.5957 5.4992 7.9987 9.6944 -2.748 0.31 0.0639 -0.5536 0.1125 -2.5588 -3.1799 4.1547 1.427 0.1387 -1.1775 2.3776 -0.3439 1.9845 0.4978 1.0911 -1.2091 1.6846 2.4785 2.9403 1.2676 1.3499 0.5158 0.1808 -3.8069 0.5979 0.2079 -0.6604 -1.1477 -2.0344 -2.4987 -1.462 3.5517 1.5258 1.668 -4.7872 -3.9016 -3.3858 0.3398 -1.2962 -1.327 -1.1391 -1.9529 -2.6867 -3.5401 -1.5275 0.0784 0.019 0.2953 0.2616 -2.1818 0.8589 -1.3054 0.0128 0.1959 0.0762 0.0928 0.0153 0.134 0.0743 0.0975 0.0369 0.0672 0.133 0.0918 0.0315 -1.0546 1.3598 -1.0158 0.211 0.9789 1.3987 0.2547 0.3116 -2.7074 0.3794 0.4189 0.3795 0.0769 -2.0155 2.2939 1.067 0.4321 1.9724 2.3579 0.1438 -3.6367 -2.9279 -2.0034 0.4004 0.4733 0.3961 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017AB49600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.3104 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.084 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17775278353684180092 10169797 241 18126583433242437142 10319926 262 18270384006833187768 10411042 1 18337953515203454025 11135609 99 18409449224155299398 11524674 6 16845565409637791158 117089 54 18117002298189362787 11963148 33 17836363026954541383 12013929 94 18411984672642024658 12166972 35 17821729463613006828 12236239 1 17822015272217337668 12643181 29 18410009915166484149 12717326 120 18341065077086205622 13165053 68 18190748729602422636 1361 4 18337388228624845794 13782708 43 18201717375068517250 13911987 19 14273740625081354640 14068700 675 18334013912515373869 14178184 131 18130220570706067303 14251757 52 10159703486760211030 14931854 50 17749096825447705571 15183329 4 17095522864691152338 15510800 12 18202290186530854647 16994733 274 10879696686314567878 18608769 82 18341892995823521875 19611394 137 18272931622376998928 20505436 4 17461156548709849577 21130935 74 18339920404182669266 21223535 225 15068893127762996799 21623969 137 17346317064492443956 21781051 124 17775013375882595486 22224240 67 16200141089581314878 23522609 53 18123784003782970505 23559900 14 18411691101930340985 23569943 247 17535180048300398650 23576562 1 13696457506857924906 25025965 108 18129926958394663711 3178227 256 17060617811605512584 3383291 50 18187083991879032018 397830 11 18272638066163602568 437795 163 18407479968665129946 439807 62 18335423512750941227 465052 167 18202282516093471848 5028188 123 18262526888984271262 54039377 194 18114188557912753811 5718773 13 18411134770478752819 57527293 21 17558828623341587789 5758199 1 13254792439402781588 59682541 35 17917704713458933354 636775 8 18272660005215207350 6376802 90 17982173314226813036 6691757 9 18270964519499096041 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 614.95 23 3.87 1.28 22.59 0.84 0.84 20.62 -3.54 -7.73 -0.44 0.8 0.39 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1306.768 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 344.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 92 32 59 51 100 93 87 63 99 75 72 90 15 81 23 53 71 56 74 85 80 57 34 89 88 67 14 78 49 3 97 42 101 38 18 96 77 30 64 66 26 5 61 48 91 83 7 79 25 31 58 50 45 68 17 41 94 36 46 55 76 95 84 69 33 86 27 29 65 24 35 21 43 60 47 73 9 39 62 52 10 98 44 8 40 82 54 6 37 12 28 22 4 70 11 13 20 16 19 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 1.17 10 -0.06 11 -0.49 12 -0.66 13 -0.85 14 0.03 15 0.49 16 0.64 17 0.61 18 0.03 19 -0.18 2 -0.28 20 0.77 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.11 26 -0.15 27 0.81 28 -0.05 29 0.28 3 -0.08 30 -0.15 31 -0.15 32 -0.11 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.23 40 0.4 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.65 7 -0.65 8 -0.57 9 -0.57 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 13 1 11 acceptor 1 12 donor 1 13 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 13 15 cation 5 2 10 11 16 17 rings 5 3 28 30 31 32 rings 6 10 12 14 15 16 20 rings 6 18 21 22 23 24 26 rings 32 0 0 0 1 1 0 0 1 1