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-2.9697 0.8597 3.3944 4.8048 -1.5407 -0.4461 -0.7883 2.5341 1.381 -0.8483 -2.4918 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C5C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.6593 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.911 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18194690272171718430 10305334 12 17273714077789766003 10928967 22 18334010606150296026 11387372 6 17844830117709793982 11607047 403 18118684315177936553 12156800 1 16376397055362904921 12608794 3 18341625805950040709 13135754 10 17676779668981625441 13690498 29 18260550043817182980 14114206 34 16371548384787454596 14856354 85 17168152195489464544 14950920 106 17916586591194434538 15361156 5 17749382715671914764 15484559 13 16957566985545113333 20764821 26 17605844835561873050 22907989 373 13985202467241386011 3383291 50 18335126575743980111 469060 322 18041003972366515746 5080951 261 17678431144658588444 508706 21 18338782482177302278 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 784.76 12.16 5.57 3.76 30.25 2.77 -1.11 4.16 -4.61 -5.42 3.99 -4.61 -1.59 1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1696.566 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 430.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 56 24 2 41 19 7 51 57 34 54 9 17 25 28 49 10 42 21 22 14 16 36 32 20 18 4 15 43 46 3 44 39 30 48 59 23 53 50 29 58 6 47 26 37 40 11 5 33 55 52 31 38 35 45 13 27 12 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.53 40 -0.15 5 -0.66 6 -0.81 66 0.15 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 0.4 75 0.15 76 0.15 77 0.15 78 0.15 79 0.45 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 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 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings 40 3 3 0 0 0 0 0 1 3