35572430 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 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 20 20 20 21 21 21 22 22 22 23 23 24 24 24 12 17 9 13 18 21 18 19 23 48 17 19 35 19 20 22 10 14 15 11 25 26 12 16 13 27 28 29 30 31 32 33 34 17 18 23 36 37 24 38 39 40 41 42 43 44 45 46 47 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -0.5465 -4.4238 0.8955 -0.8691 2.0961 3.3925 1.5955 3.8592 -4.5143 -3.2581 -2.0149 -2.0788 -3.3419 -4.7254 -5.7527 -0.6709 0.23 -0.2613 2.4859 4.3286 1.4054 4.8959 4.5982 2.6749 -3.3119 -3.2145 -3.5778 -3.2757 -5.5648 -3.8511 -4.9315 -6.6561 -5.8949 -5.6718 1.9948 3.6248 5.258 0.6565 1.6127 5.4311 4.4653 5.5904 4.962 5.3404 3.4736 2.5208 3.0153 3.601 2.0914 1.3393 -2.0894 -2.7317 2.8412 -0.4035 0.5679 1.341 0.0152 -0.8085 0.0013 1.374 2.1622 0.0748 -0.631 -0.4685 0.5649 -1.8475 1.6727 -0.0414 -3.4271 2.3564 -0.4739 -3.4798 -1.0928 -1.7324 2.5296 3.0245 0.7345 0.4727 -0.919 -0.0566 -1.6601 -0.64 -0.356 -0.7042 -0.1117 -4.0985 -3.7317 2.1923 3.3607 2.2756 -1.5058 0.172 -2.9165 -3.038 -4.5125 -0.6966 0.1092 -0.5208 0.4961 -0.8354 0.3354 -1.8956 0.1288 0.3474 0.0497 -0.3348 -0.1643 -0.0604 -0.0495 1.571 -0.5864 -0.1119 0.0355 -0.203 0.2814 0.2841 0.4815 0.4829 -1.1455 1.3045 -1.3942 0.2532 0.9546 -0.7205 1.8186 2.0957 1.9828 -0.3504 -0.2404 -1.6796 0.0215 0.7868 0.8626 0.9157 -0.55 1.4226 0.4921 -0.3577 -1.1669 -1.625 0.8157 2.2941 1.4239 -2.7989 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 021ECACE00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.0196 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.735 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18126861606144177792 11963148 33 18114462383421842283 12592029 89 18408886226339676362 12633257 1 18266443486272072512 12644460 14 18336267838464341603 13140716 1 18193838364753396043 13544592 145 18271816726529484564 138480 1 18049998892541404898 14022349 108 18339080393661226843 14787075 74 18129659824144032809 14790565 3 18410578421911495800 14931854 50 18265914462507987638 15196674 1 18412824685501546548 15848702 151 17632589222924427661 15927050 60 18338513153458145354 19591789 44 18339359785536464235 20642791 13 17837762692735723534 20645477 56 18339639065774895784 20645477 70 18131355198270460388 20905425 154 18051134696716211166 21524375 3 18200313346117390245 22393880 68 18340488846476018133 23227448 37 18272086162137929710 23366157 5 17969504809827993138 23402539 116 18200303450349567533 23558518 356 17762890370236421526 23559900 14 17976245847167741899 25147074 1 18129933470065158833 3680242 22 18410572847555051338 474229 33 18338514252763200249 5104073 3 18343018938737781080 57091435 65 18264197037834501554 59755656 215 18335417968079673727 6138700 20 18339365137641091902 633830 44 18343300374885848756 7364860 26 18338793395098026011 81228 2 17476340077980032819 9709674 26 18200315562547355604 9999458 23 18335985349927771644 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 458.45 10.72 3.58 1.05 3.41 2.23 -0.05 -2.74 -0.28 -3.28 0.91 -0.3 0.37 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 934.198 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 34 46 25 27 17 40 7 26 11 20 45 23 32 35 4 8 43 24 31 47 10 21 51 44 37 41 28 30 1 33 36 16 49 38 15 2 39 19 9 42 6 29 18 13 5 22 50 14 12 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.69 2 -0.56 20 0.3 21 0.28 22 0.3 23 0.28 3 -0.43 35 0.37 4 -0.57 48 0.4 5 -0.57 6 -0.68 7 -0.49 8 -0.66 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 2 9 10 11 12 13 rings 24 0 0 0 0 0 0 0 1 4