14536516 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 16 8 7 7 7 6 6 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 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 24 26 26 26 27 27 27 28 28 28 13 14 25 6 8 9 7 11 12 25 26 52 7 10 29 30 31 13 15 14 16 32 33 34 19 35 36 20 37 38 18 21 17 39 23 40 22 25 22 41 42 43 44 45 46 47 24 48 49 24 50 51 27 53 54 28 55 56 57 58 59 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 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 6 3 7 10 29 3 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 -2.9217 3.6276 -1.5069 0.7401 3.5562 -0.8656 0.3341 -0.6673 -2.9082 -0.483 -0.1148 2.1431 -1.1948 -3.6577 0.7197 -3.6101 1.5455 -0.3587 0.2546 2.3603 -5.0462 1.0062 -4.9894 -5.7087 2.9717 4.9634 5.2801 4.5306 -1.5721 1.2347 0.1462 0.3459 -0.172 -1.3038 -1.1527 -0.1349 2.785 2.5013 1.1466 -3.1239 -0.7635 0.3538 1.1783 -0.5365 2.0774 1.8688 3.4329 -5.6277 1.6272 -5.4972 -6.7807 3.0019 5.5353 5.2454 6.3578 5.0284 4.7465 3.4482 4.8341 2.1828 3.0546 -0.0636 -2.9669 0.7406 -1.3276 -1.5661 0.978 0.0414 -1.2542 -3.7313 -3.0878 2.0646 1.035 0.997 -0.8129 2.0297 3.0986 -5.205 -2.5617 1.1393 3.08 -0.7017 0.2733 1.9992 0.5442 0.551 -0.5303 -2.152 -1.1361 -1.2105 -0.5816 -2.2472 -0.9337 -3.6801 -3.3468 -2.5358 -4.1197 0.4313 -1.6076 3.9313 -5.5927 -5.4107 -5.7831 -1.5129 -3.1611 -2.6102 1.8988 3.8909 -1.3814 0.3621 -0.0989 1.3307 -0.4155 0.4061 1.5277 -1.522 -0.3711 -0.5252 1.371 0.0754 -0.2469 0.3242 -0.055 -0.6313 0.2942 0.2227 -0.4362 -2.1077 1.2339 0.7236 0.9483 0.2241 -0.0413 -1.3146 0.4113 1.4054 1.226 2.1322 0.0271 1.1383 -1.5106 -0.8364 0.1279 -0.3197 -1.8103 -2.5758 -0.4916 -0.108 1.3152 -2.3323 -2.453 -2.7546 0.8859 2.2598 0.0242 0.6429 -0.8579 -1.8707 1.9773 0.2063 1.7752 1.7169 2.2585 2.9031 2.3572 0.546 1.5087 -2.1887 -0.9828 0.059 0.1842 0.1264 -1.9472 -2.2403 -2.1655 -2.5405 -3.6276 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00DDCF4400000008 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 106.7183 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.625 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18117847831579577203 10693767 8 17846487162935869927 10906281 52 18056199309504947648 1100329 8 18337656599149706938 11007060 377 18272100439068657728 11135609 187 18335419075939188476 11578080 2 17752198397473162589 12035759 4 18343581819787160553 12788726 201 18202007629365154208 13004483 165 17402026922249057211 14787075 74 18335979779445326867 14931854 50 18340216211058922196 15420108 30 17197164871468212721 15775530 1 17404859740168488440 18681886 176 17274811489737274461 19319366 153 18335136458126975215 19591789 44 18122620815248638379 20600515 1 15156404743981135570 21421861 104 18268999674559823625 22393880 68 18271799121358707701 23558518 356 17692230251214156261 23559900 14 17845370119342086712 25147074 1 18058723599561052017 3004659 81 18342740749870636908 3380486 77 16176991061137110969 3383291 50 18340204214941503178 3759504 43 18046619272843732621 404807 14 15692417251243653590 4058900 60 18114182991128573169 437795 51 18262817215176772939 474144 1 18263914467224372890 59755656 215 18131357375608065061 6138700 20 18273219673080086308 90316 7 17331392078808427411 9709674 26 18056766644461352284 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 559.26 9.74 5.03 1.89 2.11 5.02 -0.61 -3.26 -5.91 -2.99 3.8 -1.13 0.79 -1.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1160.483 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 320.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 8 6 43 38 4 20 34 25 30 45 19 15 22 31 36 39 3 41 40 29 12 37 35 32 7 46 21 10 17 23 51 28 33 18 2 49 50 27 5 48 13 16 24 44 11 47 9 26 1 14 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.2 11 0.27 12 0.27 13 0.1 14 0.1 15 -0.15 16 -0.15 17 0.09 18 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 0.3 3 -0.57 39 0.15 4 -0.81 40 0.15 41 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.37 6 0.37 7 0.27 8 0.1 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 28 hydrophobe 1 3 cation 1 4 cation 1 5 donor 6 1 3 8 9 13 14 rings 6 8 13 15 17 18 22 rings 6 9 14 16 21 23 24 rings 28 1 0 1 0 0 0 0 1 2