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0.7063 -0.1903 -1.064 1.8405 2.4417 0.6188 -0.1254 -2.4422 -2.9793 -3.5666 0.0304 0.5437 1.4743 0.8232 -3.7535 -3.283 -3.2818 1.9351 1.8825 -2.9738 4.1416 0.7814 4.0508 -1.6445 5.18 0.5057 -2.149 -0.8119 -1.0729 -1.9989 2.0645 -1.6693 2.364 0.5015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396555600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 132.1774 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11170278 61 17970896981456240496 11285246 1 17122864256688066743 11578080 2 17129857473004893786 12156800 1 18126539410539757888 13383661 66 17416432937833048895 13726171 33 18189349999892800969 14028597 1 17604978377580699656 144659 178 17680980799990489643 15001296 14 18265893743216005021 15328829 1 17895739765112102066 15968369 153 17984990542168307461 15975801 100 17967244304205465389 19319366 153 17749107824536846274 20764821 26 18340475781586540863 21133410 90 17058662977940504664 22121540 332 17846205709375946760 23419403 2 16772385343620169680 23559900 14 17763175839838770357 244849 19 16414066593928536386 25223398 141 18124863578245456714 437795 51 16845569868025093864 6669772 16 18116712014102507760 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 825.92 11.58 4.97 3.22 8.05 0.67 -2.99 3.5 2.95 2.84 1.81 -4.29 -1.47 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1780.554 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 454.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 28 44 53 36 59 22 62 7 46 10 32 54 27 47 38 50 40 48 49 45 15 24 30 55 31 58 60 29 12 35 16 52 56 39 34 20 43 13 61 11 6 14 2 51 19 21 3 33 41 23 25 8 17 42 26 4 57 9 5 37 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 0.3 11 0.3 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 19 0.05 2 -0.57 20 -0.15 21 -0.14 22 0.28 24 0.57 25 0.3 26 0.2 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.66 6 -0.66 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 79 0.15 80 0.15 81 0.15 82 0.15 83 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 37 hydrophobe 1 4 acceptor 1 7 cation 5 7 14 16 18 20 rings 6 18 20 28 30 32 34 rings 6 19 21 29 31 33 35 rings 6 36 38 39 40 41 42 rings 42 4 4 0 0 0 0 0 1 1