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46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 5.1447 5.8045 -3.8944 -1.1732 -2.9409 -3.5901 -1.4771 -2.1279 -5.3485 0.2818 -6.2981 -7.7502 0.8026 1.0978 -8.7093 2.1396 2.4347 2.9555 4.3841 -10.1566 4.5598 5.2052 5.8511 4.9107 3.6838 2.7246 1.4857 -3.7266 -1.3698 -3.131 -3.1255 -4.2197 -3.8152 -1.2544 -0.835 -1.9423 -1.952 -5.6122 -5.4794 -6.2087 -6.0356 -7.8644 -8.0094 0.1861 0.7072 -8.4712 -8.5881 2.5293 3.0571 4.8648 -10.8248 -10.3206 -10.4361 4.191 5.6177 4.0168 6.1763 6.7553 5.4511 4.5809 3.1508 3.9999 3.2318 2.4181 0.9395 1.7527 0.8126 -0.2526 0.636 -0.2507 0.6732 -1.1416 1.2341 -0.8151 1.5661 -0.5652 1.0051 -0.046 -0.3905 0.841 1.4753 0.1563 1.1467 1.781 1.6166 1.9466 -0.1549 3.0751 0.7234 -1.4597 -2.4106 -2.746 -3.6672 -3.9763 -0.4721 0.8737 -1.0153 -2.1972 1.8683 1.501 -1.0977 -1.4352 2.6221 1.4493 -0.1451 -1.652 1.041 -0.4821 -1.4789 0.0278 0.4747 1.6086 -0.2768 1.2423 1.0066 2.146 2.3069 0.244 -1.2352 0.2942 2.7843 3.3392 3.9745 -1.8958 -1.2651 -3.3301 -1.9541 -1.8287 -3.2273 -4.6048 -3.1963 -3.0599 -4.4765 -4.6349 -0.4129 1.6067 -0.1917 -0.9445 -0.9988 -0.4306 -0.7042 -0.1346 -0.5385 -0.6673 0.5372 0.2023 0.6163 -1.6963 1.2593 0.8707 -1.4418 -0.1584 0.1142 0.9128 1.1507 0.5427 -0.1092 0.6175 -0.2276 0.5256 -0.2998 0.8715 -2.0077 -2.0724 -0.766 0.2023 -1.4711 0.3323 -1.3418 -0.3677 0.9422 -1.5169 -0.6173 0.6358 1.5088 0.1296 -0.7781 1.4323 -2.7015 2.2377 1.347 1.8754 -2.2544 -0.8064 1.6825 0.8472 -0.0455 2.1406 1.2594 0.8403 -1.0598 0.479 0.8702 1.5585 -0.5038 -1.1611 0.7811 1.467 -0.5431 -1.2361 0.258 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433C81700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.5281 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10316853 100 18261114071602297570 12236239 1 18114176488654153949 12522641 24 18201718461779620161 12596602 18 17274815900420871514 12717326 120 16082519815630793947 12778500 126 17989487420182220696 13165054 189 17823991227661005017 13533116 47 18413106169373835080 13583140 156 17916279733188604428 13617811 41 17968106321374304861 14028597 1 17703797985548837091 14114211 68 18188508908395419990 14170010 4 18335421261797622911 14251764 18 17989205971708543181 14617045 38 18409450284922355910 15301273 46 17966968310487660373 15392192 104 18042979842511781543 15721738 202 18411981321549410019 1813 80 17385722466047197124 19301679 30 18187080607660696309 20554085 129 15051733071521965999 20812841 46 18413393116581804355 21150785 3 7853575695708609045 21267235 1 17240480321296938373 21344244 181 17748829600734503762 21781051 124 15430332338609818801 21792934 111 18335703815755468133 21792938 131 17416988157340936806 23576562 1 10375574994709596761 338550 245 18263360459693763262 34797466 226 16660648487448072028 3633792 109 18336814300813494293 4073 2 18194962065679239490 4093350 32 18410009923429625155 4325135 7 10881399841987649345 4340502 62 18200581597559846152 46194498 28 17458062673069647476 463206 1 18341042029806131678 5104073 3 18341620253232722889 57828716 16 17845942827935088601 59755656 215 18040426677247829063 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.91 21.97 3.52 1.24 57.74 3.46 -0.05 2.15 9.95 -7.68 0.23 -0.15 -0.45 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1086.661 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 319.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 28 55 54 62 21 68 8 75 73 36 24 41 77 33 52 45 63 66 35 70 61 30 17 19 10 59 74 39 67 49 58 48 64 57 65 37 69 22 16 43 40 60 56 51 12 23 71 18 13 26 7 76 42 11 46 32 72 9 29 4 34 53 27 2 6 25 14 44 47 38 20 15 5 31 3 50 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.43 10 -0.14 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.2 2 -0.57 22 0.66 23 0.28 4 0.14 44 0.15 45 0.15 48 0.15 49 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 20 hydrophobe 1 21 hydrophobe 1 27 hydrophobe 4 9 11 12 15 hydrophobe 6 10 13 14 16 17 18 rings 6 3 4 5 6 7 8 rings 27 1 0 1 0 0 0 0 1 1