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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 -3.033 -2.2601 3.7068 8.3352 -0.8527 2.0879 -4.0795 -6.7322 0.0399 0.3353 -1.1102 -1.8984 1.3371 1.5548 -1.9296 -2.7411 -1.2955 2.1039 3.2143 3.8319 3.2709 -5.1057 5.0109 -5.6898 -7.6748 -6.1341 -8.7996 -7.2086 -8.2462 6.1867 4.9521 7.3036 6.0691 7.2448 8.2059 -0.2841 0.5733 -0.7325 -2.4839 1.9291 1.1986 -1.3274 -2.3108 -2.1497 -1.5861 -0.4988 1.7003 3.6668 -4.376 -3.5403 -5.8802 -4.6645 -4.9072 -6.1138 -7.156 -8.1318 -5.4547 -5.545 -9.4083 -9.4624 -6.7425 -7.7048 -7.7844 -9.0598 6.2549 4.042 8.2173 5.9543 7.4519 8.0191 9.1661 1.1561 -0.1674 0.7662 -3.0054 2.2802 1.7313 1.2838 -1.2869 2.8387 2.8526 1.8398 2.118 2.4178 1.9747 2.0441 0.9494 3.0745 1.4334 0.9561 0.3427 0.5961 0.3285 -0.5352 -0.3322 -1.4825 -2.562 -2.4412 -3.5559 -3.776 -0.1999 -1.7009 -1.0302 -2.5313 -2.1958 -4.1814 3.8281 3.8755 0.8069 3.04 3.287 1.7649 1.8332 3.0683 2.6016 4.0901 3.1476 1.5999 0.1699 2.2387 1.305 0.8776 -0.403 -0.801 0.4696 -1.8658 -0.5243 -2.4154 -3.0044 -1.9878 -2.606 -4.512 -3.1812 -4.3085 -4.4072 0.7074 -1.9802 -0.7631 -3.4213 -4.8633 -3.9361 -4.7061 -2.358 0.7313 -1.9574 0.0169 1.1811 -0.6154 0.6735 0.1601 -0.9823 0.5301 -1.1162 0.161 -1.6599 0.6329 -2.3837 0.5577 2.3215 1.7255 -0.8467 0.3886 1.5865 1.024 0.2922 -0.216 -0.9503 0.5801 -0.5567 1.0239 -0.0709 0.9638 -0.4713 0.8715 -0.5639 0.1076 -0.7809 -1.33 0.8491 -1.1124 0.0472 -1.9685 -2.5271 -3.2731 -2.4543 2.8176 2.0296 3.0699 2.7171 2.504 0.4958 -3.174 1.5713 1.7079 -0.8272 -0.8364 -1.839 -1.2265 1.4264 -0.2344 0.236 -1.4137 1.2879 1.9283 -0.9114 0.3029 1.5593 -0.9969 1.3955 -1.173 -0.3733 -1.8319 -0.741 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C5E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.5397 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.443 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258705 36 17841725006911575766 10533779 1 9151172008822867659 10740516 88 18411425002904823155 11607047 74 18191869140315298964 117089 54 18410297995022830331 11828532 37 18190186861143048835 12013929 112 17822557367033215447 13782708 43 18408604759910825241 14068700 675 18408606950333895632 14359421 15 17967244282979211523 14664723 55 11819263439544480227 14904525 67 8933352236808057199 14931854 50 15719390611950839576 15131766 46 9151177515639710849 15152005 304 18341625814356476407 15152005 77 18273491261064122959 15183329 4 17386558194185148233 15198563 99 16515673426135668437 15347591 1 18412545435940985449 15510800 12 18410004451345818775 16993427 108 18131067147672231267 16994733 274 8718830873349010949 19246450 95 17060062498156892345 19438510 23 10592045760694553621 19841028 212 18408321111627941611 2026 5 18340484560922401135 20775438 99 17534628410377853872 208703 8 18409443704731764771 212700 22 18411129260458250963 21298829 104 9583516520904150331 23569943 247 18341619270028694979 24983565 74 18044648703442614778 255183 451 18114179765339765332 2838139 119 8358244935202529376 406291 66 18413108381451206907 4169191 19 8574447409206419611 44426699 153 18271520988177517256 474113 269 18201992271157611719 4760202 70 18334588962557037980 5104073 3 15122350322876355480 5372103 7 10809341126900414803 5718773 13 18411419518483916923 58260988 114 18200879452582117928 5937810 71 11818994055074911367 6201320 82 8357963533568186958 636775 72 9510876168771661938 6691757 9 14692276344939501797 9689198 14 9295292763650027545 9896288 288 17630332930517201561 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 676.88 25.92 4.95 1.78 12.4 3.35 -0.38 45.46 -0.1 0.7 -0.16 0.26 -1.44 1.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1452.442 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 376.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 24 57 115 83 84 120 40 104 117 72 90 127 99 27 121 31 78 56 46 59 77 47 21 45 122 65 67 113 130 110 68 129 33 18 116 9 93 112 55 126 86 13 125 23 25 39 38 71 98 105 134 26 94 89 131 136 109 32 22 80 41 43 30 49 107 28 51 118 75 15 100 135 17 133 111 63 81 103 106 58 10 114 53 79 70 92 73 124 138 11 54 52 137 37 119 66 44 96 85 42 128 7 82 97 95 74 60 29 101 36 91 88 12 102 123 35 5 50 76 2 132 16 4 69 3 108 48 61 20 19 62 87 34 6 8 14 64 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.28 16 0.57 17 0.27 18 -0.15 19 0.62 2 -0.57 20 -0.01 21 -0.15 22 0.3 23 0.03 24 0.27 25 0.27 26 0.27 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.28 4 -0.36 47 0.15 48 0.15 49 0.37 5 -0.81 50 0.4 6 -0.47 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.73 8 -0.81 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 1 8 cation 5 5 9 10 11 12 rings 5 6 9 10 13 14 rings 6 23 30 31 32 33 34 rings 6 6 14 18 19 20 21 rings 6 8 25 26 27 28 29 rings 35 4 4 0 0 0 0 0 1 2