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8.0154 -5.9525 2.9152 7.62 -0.7194 1.8591 -9.5359 -6.7599 3.0425 4.338 6.0496 6.5858 4.8207 1.6939 6.8003 0.4985 1.9204 5.0813 6.3126 0.6352 8.5748 3.88 3.2063 -1.9679 -8.1779 -8.0937 -4.4625 -2.064 -3.119 -3.3113 -4.3663 -5.7625 -9.7925 -9.7645 5.7782 6.9957 4.2433 1.9291 4.7154 6.8873 -0.2114 7.1913 9.0723 9.3614 4.9318 -0.7077 3.6267 -7.4431 -7.8896 -8.7672 -8.3627 -1.1944 -3.0569 -3.3651 -5.2388 -6.5464 -9.7178 -10.8157 -9.1057 -9.6376 -9.0816 -10.7932 -2.1874 -0.5899 1.7711 -3.2918 2.3488 3.6886 -2.2102 0.2414 0.433 -0.261 -1.6057 -2.3286 -0.9386 2.4433 -1.562 1.7261 -0.2359 -0.2411 -0.8925 0.4371 -2.6397 2.6771 3.8381 1.7816 -1.6921 -0.3028 0.6509 0.6573 2.3405 0.092 1.7753 0.0605 -2.7219 -3.2616 -2.8668 -1.5988 -0.9547 -1.2731 0.2815 -0.8698 -0.1647 -4.0746 -1.7954 -3.3588 2.4279 3.357 4.7758 -2.3727 -1.5949 0.3908 -0.3073 0.2153 3.2204 -0.782 2.2608 0.7191 -1.9336 -3.109 -3.5311 -2.8686 -4.1089 -3.6338 0.7687 -1.8393 0.0591 -1.3704 0.2749 -0.4205 0.5636 0.1692 0.4597 0.5224 -0.5425 -1.7459 -0.598 -0.017 0.6403 0.3357 0.7897 1.7022 1.7635 0.7222 -0.4766 -0.3162 -0.606 0.0093 0.6669 0.0519 -0.5206 -0.8108 0.5643 -1.0758 0.2992 -0.7962 -0.7841 1.5569 -2.2546 -2.4544 -1.5203 1.1088 2.5829 2.6854 1.0392 -0.8765 -0.9714 -0.225 -0.3468 0.3904 -0.9388 0.2164 1.7228 0.5679 -1.0087 -1.2891 1.1999 -1.7197 0.7264 1.0381 -1.5392 -0.8543 -1.0585 2.5719 1.4252 1.4943 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040E61A800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 107.4787 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.195 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18337389349500604812 10740516 88 18200888266124444062 11456790 92 17060621097007918947 11607047 74 18267021846500151432 12758862 56 18341603803217868185 13627175 4 18272370910491656423 13782708 43 17894341177441777897 14675020 138 15123515812889932533 15274700 208 12468647187236316990 15347591 1 18411138052604692721 15350500 55 10231757786600141667 15510800 12 18411142424305731187 1754911 235 12757150169409928531 1818759 1 18411702075787397187 19841028 212 18334856156208404561 20028762 73 18343014467930234286 20165401 70 18340204189361369383 2026 5 18409728431252445915 20771845 65 18131068226073766920 21267235 1 18411417284832163937 21792938 703 18336274496185701426 21792965 106 10231497198066086199 21987483 16 18335972105245929842 23569943 247 17834961863206219450 23576562 1 13118579497636963139 255183 451 18334296469903179076 3383291 50 18412259536978816971 406291 66 18411417311092350715 4149490 64 18263357143525245792 4403749 210 9655567535949343413 4461854 278 17775565342713929190 4561138 5 10230941931602942877 54039377 194 18413108359817647271 54076057 127 18337672043530421016 57527295 17 17314221159994121728 5758199 1 9150878499927230380 5937810 71 12324233933521294303 636775 8 18335706022651356791 9962374 69 18340762736345168509 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 658.08 31.94 4.24 1.34 50.4 0.85 -0.01 -44.07 -1.14 -2.1 0.54 -0.65 -0.83 2.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1439.263 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 355 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 59 90 37 87 73 92 68 19 70 32 43 24 58 77 86 4 60 93 31 57 16 29 42 83 74 36 66 18 84 13 38 82 20 35 65 79 71 75 21 26 61 23 11 48 85 3 89 76 25 45 55 54 88 46 49 80 39 44 8 50 81 12 7 33 72 40 53 63 15 51 9 30 34 2 10 78 17 27 69 47 6 91 28 52 5 62 64 14 56 22 41 67 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.36 10 0.03 11 -0.14 12 0.41 13 -0.15 14 0.14 15 0.08 16 0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.55 22 -0.3 23 0.08 24 0.1 25 0.27 26 0.3 27 0.09 28 -0.15 29 -0.15 3 0.33 30 -0.15 31 -0.15 32 0.54 33 0.27 34 0.27 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.36 45 0.15 46 0.4 47 0.15 5 -0.6 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 6 -0.57 7 -0.81 8 -0.73 9 -0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 1 7 cation 1 8 donor 3 3 6 14 cation 5 3 6 14 22 23 rings 6 1 4 11 12 15 21 rings 6 10 11 13 15 18 19 rings 6 24 27 28 29 30 31 rings 6 3 9 14 16 17 20 rings 34 0 0 0 0 0 0 0 1 5