19653872 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 16 16 8 8 7 7 6 6 6 6 6 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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 15 15 16 16 17 18 18 20 20 20 21 21 22 22 23 23 24 24 25 26 26 26 27 27 27 13 14 17 19 26 19 10 11 13 13 14 40 8 9 12 28 10 29 30 11 31 32 33 34 35 36 37 38 39 15 16 19 17 18 20 21 22 41 42 43 23 44 24 45 25 46 25 47 48 27 49 50 51 52 53 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 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 49 50 51 52 53 3.8869 -0.4387 -0.5406 0.8519 2.784 1.6449 3.9185 4.399 3.3311 3.3302 2.2787 2.9252 2.6845 0.3369 -0.4305 -1.7149 -1.8534 -2.7938 0.0261 -3.0151 -2.8905 -3.7317 -3.934 -4.7752 -4.8763 -0.1312 -1.2723 4.7907 5.2751 4.731 2.9051 4.1509 3.7203 2.509 2.0086 1.3876 2.0014 3.3679 2.6544 1.8314 -3.2723 -3.8892 -2.8291 -2.1632 -3.666 -4.012 -5.5087 -5.6884 0.7271 0.149 -2.1522 -1.571 -0.9878 -1.8859 -3.332 1.3641 0.1631 -0.3578 -2.3627 1.6237 1.4659 0.2972 0.8677 -0.2832 2.7786 -1.4963 -2.0906 -0.9833 -1.1477 -2.3795 -0.1911 0.1899 -2.9492 0.7255 -0.1905 1.6511 0.7349 1.6557 2.5691 3.5632 1.8703 0.8042 2.4313 0.4266 -0.427 0.7541 1.583 -1.2721 0.3502 2.6114 3.7156 2.917 -3.3482 -2.3257 -2.9993 -3.962 0.7355 -0.9011 2.3689 0.7391 2.3768 2.9832 2.3888 3.158 3.7687 4.5042 1.9656 -0.625 0.6752 2.0443 0.1304 0.6491 -1.6649 -0.2119 -2.1769 0.7001 -1.2348 -1.8121 0.861 0.239 0.4165 -0.1778 -0.7786 -0.1929 1.1206 -1.502 -1.2357 0.8356 -1.2502 0.821 -0.222 1.332 1.2946 -2.2843 -0.2066 0.1873 -3.1786 -2.2738 1.714 0.7812 -1.6158 -1.2492 -1.2528 -1.4579 -2.8644 0.8143 -2.3649 -0.8439 -1.8752 -2.0439 1.6559 -2.0616 1.622 -0.2329 0.7963 2.3752 1.8051 0.2613 1.7734 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 012BE4F000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 84.9956 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18272376398895175596 11640471 11 18114749334280329254 12035759 4 18339375088447209968 12403259 118 18187918431473669947 12422481 6 17606648449981563192 12596599 1 16988548118307250805 12788726 201 18130795507744127344 13140716 1 18341314644138716875 13583140 156 17024576812199923091 14713325 29 17389398313295437610 14790565 3 18200887166913373225 16752209 62 18058172717415621672 17818456 19 18268981004263004834 17980427 23 18265589101333821474 19319366 153 18261106366378143499 19765921 60 18040996275715783370 20600515 1 17846204562440480592 20715895 44 17901654982829707133 21756936 100 17605289565099082830 21864079 5 18260268581045009638 22907989 373 18268980059533957887 23227448 37 18188218718127413151 23557571 272 17987518285267613994 23558518 356 17762346808155830041 23559900 14 18045500803346824635 338550 245 17838060295188277161 394222 165 18113901533073451370 469060 322 17462308024607914651 474 4 17676203610840315862 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 541.65 8.75 3.87 1.93 1.79 0.24 -0.19 -3.52 -1.43 0.49 -0.22 -1.41 -0.43 -2.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1129.452 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 309.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 9 30 47 50 10 25 31 23 37 3 17 45 48 26 20 14 42 38 33 11 29 46 44 35 15 8 43 12 28 13 19 16 32 4 5 49 36 21 2 24 39 7 40 34 18 41 22 27 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.38 10 0.3 11 0.3 13 0.5 14 0.1 15 -0.09 16 -0.05 17 -0.14 18 0.05 19 0.81 2 -0.08 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 3 -0.43 4 -0.57 40 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.66 6 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 4 acceptor 1 6 donor 5 2 14 15 16 17 rings 6 18 21 22 23 24 25 rings 6 5 7 8 9 10 11 rings 27 0 0 0 0 0 0 0 1 4