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3.1166 3.6655 2.0178 2.3993 -0.5916 -0.2524 -0.4191 -1.9772 -0.6385 4.5567 4.3181 4.9096 3.1409 3.309 -1.9785 -2.8896 -4.3252 -5.2594 1.1894 3.9247 0.8053 3.3886 -6.0382 -7.8265 -7.0677 -8.8714 -8.4922 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.02 02A6F1F700000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 165.9331 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 15452454589195290898 11093857 51 16166294758719308280 11204353 107 15738720125231245558 11377469 6 15683840218490998629 12633046 712 15027420614537111228 13692114 37 15161408380860175321 16708801 149 8057951125656978862 19319366 153 15023200890356366668 20775438 99 15380957733228552670 21599406 157 15161413621232285854 3504750 166 14384546993199528803 4046055 25 15463719962063438018 44280117 145 14964387725477290042 44344687 77 16609052843563094551 6004065 56 15745189587086731480 6700243 42 15904246039384363744 86090 222 15737594113728637724 9831232 110 15384896110933336166 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 856.23 16.56 9.72 2.4 52.09 1.47 -0.07 -9.05 8.73 -16.87 -4.94 -2.59 -0.51 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1848.296 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 465.9 Conformer RMSD 7 2009.12.02 1.2 Diverse Conformer ID List 6 2012.02.08 4 37 56 12 20 55 52 80 27 96 90 29 32 58 16 68 45 54 51 97 93 66 2 79 39 87 28 47 91 64 76 62 81 48 61 44 60 63 26 77 14 42 5 71 8 7 59 92 35 84 23 75 31 69 1 17 50 40 89 72 88 86 6 43 30 85 83 53 78 38 36 24 94 70 57 34 22 73 9 25 21 95 33 82 15 65 41 10 67 49 11 74 46 19 3 18 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings 44 3 3 0 0 0 0 0 1 2