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1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 9 11 14 12 44 2 1 10 7 16 15 45 2 1 13 17 18 22 50 1 1 19 11 60 21 17 61 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 9.2881 3.25 -0.0438 -3.8014 2.2 -5.03 0.8082 -4.9762 -1.2904 2.0567 -0.912 -2.515 3.0992 -0.1256 1.7936 2.9694 1.7962 3.8656 0.0229 -3.8089 1.1711 2.7917 1.3583 5.3133 -6.2967 -4.9602 0.0034 2.31 -6.6555 -5.0858 5.7192 6.25 -0.3998 1.9068 7.062 7.5928 0.5519 -7.3175 -6.3271 7.9987 -7.6509 -6.6603 -7.3224 -1.5249 2.5723 -1.8104 -0.4857 -2.583 -2.3936 3.7234 0.6187 1.0507 2.7086 2.5411 3.9322 1.0956 2.006 3.8197 3.4148 -0.2792 1.7149 -7.0485 -6.3005 -5.777 -4.0557 -0.7491 3.3687 -6.0414 -4.2863 5.0021 5.9461 -1.4548 2.6478 7.3787 8.3223 0.238 -7.5902 -5.8161 -8.1685 -6.4055 -5.122 -7.5827 1.9821 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-0.5774 -1.9694 -0.692 0.8987 -2.8648 -3.1716 0.5858 -0.9953 2.3923 2.4028 0.1616 -0.3384 2.2844 2.2213 2.1331 -1.7734 -1.2664 -1.762 2.4704 -1.4186 -2.2303 1.5899 -2.3298 1.122 -2.783 4.3161 -1.0629 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A2778700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.4646 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11297750 10 17536868880352713934 13008946 267 18340487738311645573 13248334 5 18196371412053963358 13835254 42 17114939453989926526 14150023 24 18413101775753952446 14294032 229 18264771145970188354 14400156 350 18265884779292301502 15420108 30 18336535131881150386 15439362 3 18411138008947371695 17899979 129 18410854317825350540 21987440 362 18408608084395198886 22223350 30 17837770398192331496 4046055 4 17117766843203032271 4144715 1 18043544824522953657 6695519 79 18125190275255113491 9896288 288 18194399116058991751 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 838.34 21.67 9.26 2.09 6.58 21.12 1.14 -38.82 4.59 -7.12 -4.74 2.55 0.37 3.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1766.303 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 468 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 34 3 121 68 101 126 38 41 117 97 102 21 125 77 60 43 58 40 112 18 123 137 87 70 48 69 104 93 51 5 4 86 66 96 88 23 73 52 37 94 24 72 26 49 20 75 45 50 83 119 114 136 57 92 133 46 132 138 9 63 82 29 91 47 130 122 10 65 31 76 36 54 81 79 17 109 22 62 42 134 120 106 105 99 35 56 89 7 71 107 53 6 116 15 131 78 8 44 108 110 90 59 33 28 11 98 25 100 16 118 39 84 19 113 95 115 128 27 124 111 127 12 74 129 139 14 135 2 85 67 32 55 30 61 64 103 80 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 61 1 -0.19 10 0.3 11 0.14 12 0.06 13 0.06 14 0.57 15 0.14 16 0.28 17 0.14 18 0.14 19 -0.29 2 -0.43 20 0.57 21 -0.29 22 0.66 23 -0.14 24 -0.14 25 0.44 26 0.3 27 -0.15 28 -0.15 29 -0.14 3 -0.57 30 0.28 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.19 41 -0.15 42 -0.15 43 -0.15 5 -0.57 51 0.37 6 -0.68 60 0.15 61 0.15 66 0.15 67 0.15 7 -0.73 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 -0.66 80 0.15 81 0.4 82 0.15 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 6 23 27 28 33 34 37 rings 6 24 31 32 35 36 40 rings 6 29 38 39 41 42 43 rings 43 3 3 0 1 1 0 0 1 6