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1.5081 1.5077 -1.8158 0.5685 0.5691 -1.8168 -0.8858 -0.8854 0.397 -1.9889 -1.9897 0.3975 -0.5258 -0.5254 3.5372 3.5382 -1.9669 -1.9671 0.3543 -0.4018 0.3531 -0.4026 1.8622 0.6156 1.8622 0.6168 -0.7546 0.7252 -0.756 0.7244 -2.0553 -3.2675 -2.7132 -2.0561 -3.268 -2.7141 2.3264 2.3257 -2.6905 1.5749 1.5754 -2.6917 1.2828 -2.9949 -2.9957 1.2831 -0.1835 -1.5217 -0.5878 -1.5212 -0.5878 -0.1831 3.3797 4.1731 4.0397 3.3818 4.1733 4.0413 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001D9E100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 209.9593 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.114 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18131357388551223057 11513181 2 18202009827950567046 12106331 60 17987244515757872591 12422481 6 18266740186152960020 13111901 25 18409728478628149584 13560911 43 18198909296039632515 13782708 43 16588297255429091914 14068700 675 17985828375025396365 14394314 77 18340495577449932545 14395042 24 18270410494872285675 14784336 7 17837481222238694159 15250474 111 18338795722927959652 15361156 5 17604158004257130220 15406563 185 17843697796684366804 15484559 13 16820199435940722716 15968369 153 17627791138621540748 16112460 7 18410862061492980610 19319366 153 18043242647355697886 23559900 14 17701552709785303702 3680242 22 18334860468081119976 392239 28 18261955133166309395 4058900 60 17751651077137319494 4144715 1 18410304618047173179 50009960 94 16662582430492594368 57527293 21 18336542716418569410 86090 222 15864641535709366314 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 901.48 16.2 5.25 2.49 0 0 1.37 0 6.11 0 -0.09 0 0 -6.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1981.488 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 488.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 56 1 -0.17 10 0.41 11 -0.14 12 -0.14 13 0.27 14 0.27 15 -0.14 16 -0.14 17 0.14 18 0.14 19 0.14 2 -0.17 20 0.14 21 0.08 22 0.08 23 -0.14 24 -0.14 25 0.27 26 0.27 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.08 31 0.08 32 0.08 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 0.08 39 -0.15 4 -0.36 40 -0.15 41 -0.15 42 -0.15 43 0.28 44 0.28 45 0.28 46 0.28 5 -0.36 6 -0.36 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.81 9 0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 6 11 15 21 27 29 31 rings 6 12 16 22 28 30 32 rings 6 23 33 35 38 40 42 rings 6 24 34 36 37 39 41 rings 6 7 9 11 13 15 17 rings 6 8 10 12 14 16 18 rings 46 2 2 0 0 0 0 0 1 1