4512198 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 60 61 62 63 64 65 8 8 8 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 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 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 14 14 15 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 24 24 25 25 26 26 27 27 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 12 13 15 51 21 29 28 33 8 10 12 14 22 23 9 11 34 13 15 14 35 36 16 17 13 37 38 18 19 39 20 40 24 25 21 41 21 42 43 44 45 46 47 48 26 49 27 50 28 30 28 52 31 53 54 55 56 57 32 58 59 60 61 62 63 64 65 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 6 9 11 34 3 1 9 8 13 15 3 18 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 60 61 62 63 64 65 0.2785 2.2108 0.8505 -4.6226 6.5792 -0.9584 -3.1749 -0.7709 0.6244 -2.1463 -1.7901 0.1022 1.1498 -1.9836 1.3444 -1.8843 -2.6459 2.7267 -2.8362 -3.5977 -3.6929 -3.0341 -3.4329 3.7834 2.9285 5.0875 4.2326 5.312 -4.3011 6.2312 -5.0097 -4.7012 7.1412 -0.8023 -2.2696 -3.0194 -1.8245 -1.0849 -1.236 -2.5833 -2.8961 -4.2625 -2.8669 -3.9537 -2.2025 -3.8222 -4.2211 -2.5461 3.6044 2.0951 -0.0154 4.3999 -4.6327 -3.2224 7.0445 6.6106 5.9304 -6.092 -4.7151 -5.0202 -5.2262 -3.6285 6.5767 7.1556 8.1699 -2.9866 -1.127 0.9261 3.0152 1.7704 -2.1116 -5.0106 -1.0886 -0.5845 -2.9445 -0.0034 -2.2529 -1.2702 -4.1745 0.3024 0.7532 0.2534 0.6879 1.7681 1.2683 2.0257 -6.186 -5.4228 -0.0274 1.7527 0.3347 2.1148 1.4058 4.1315 -0.4353 5.3645 6.6001 1.1513 -1.6003 -3.221 -2.352 -3.8499 -4.7326 0.5661 -0.329 2.3148 1.4644 -5.8829 -6.7819 -6.8291 -4.5993 -6.1855 -5.847 -0.8633 2.3117 0.5472 2.9502 3.9235 4.3356 0.2322 -1.1531 -0.9914 5.1884 5.5318 6.4672 7.4696 6.8185 1.4329 0.0623 1.5047 2.2855 1.4515 -2.1345 -0.181 0.3687 0.4631 -0.3093 -0.5739 -0.3098 0.4989 -0.4698 1.3353 0.8877 -0.3819 -1.0001 0.6976 -1.5401 -0.6439 0.7949 -1.4428 -0.2753 -1.1711 1.0718 -1.1769 0.215 -0.8392 0.5526 0.0256 0.6475 -1.4123 0.108 0.9342 1.5241 -1.5433 1.5504 0.2058 -1.418 -0.0856 1.5494 -2.4554 1.7313 -2.2797 -2.2108 -1.1641 -0.8607 1.6783 1.1006 1.5569 -1.8489 0.6318 -2.3548 1.2271 1.6714 0.6469 -1.716 -0.6785 -2.3071 0.0905 -0.9351 1.9729 0.5266 0.9292 2.4187 1.419 1.6352 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044D9C600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.492 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.75 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11115154 58 17904189679676849455 11135609 201 18271528590106601065 11331351 85 17838910574718437771 11505856 67 18044686275694388765 12107183 9 18261381201799306952 12788726 201 17828211222166316734 12977781 61 17987257610886747006 13008946 170 17548957985226336169 13583140 156 17560518547017255710 13590594 115 17833278893493715451 14068700 675 17901098938808963190 14347332 77 18193272121167382426 15198563 99 18268993275137635167 15420108 30 18262515871353900357 15439362 3 18197497316708797918 19311894 1 18408601483230631992 20238998 120 17907298007521714871 21033648 29 18338804407568999744 21424621 283 18340770321537715484 21756936 100 18412822473688087845 22122407 14 17762069735521650297 23559900 14 18410019841136579636 23929065 36 18195230329505327066 255183 313 18268170780458358955 283562 15 18044651133918791370 2838139 119 18131059442565108436 4058900 60 18123759651692324785 508180 173 17757534624204596511 5171179 24 17402320968769252951 59755656 520 18409167684405341863 6677587 24 15729733623834919687 6698420 124 18129677295786169913 77188 2 17691128553796316095 9555976 147 18193528208771437442 9896288 288 18335150782264322675 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 639.82 13.42 8.69 1.56 20.17 4.21 -0.03 -16.05 -0.58 -23.18 -1.97 0.62 0.58 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1356.718 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 360.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 34 32 23 18 43 24 47 26 40 39 17 37 29 44 36 4 48 7 42 25 38 41 16 6 30 15 10 35 46 28 13 8 27 12 45 31 33 21 14 20 5 11 3 19 22 2 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.57 10 0.3 11 -0.14 12 0.63 13 0.56 14 0.27 15 0.05 16 -0.15 17 -0.15 18 0.03 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 0.27 23 0.27 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 0.08 29 0.28 3 -0.53 30 0.14 33 0.28 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 49 0.15 5 -0.36 50 0.15 51 0.45 52 0.15 6 -0.66 7 -0.81 8 0.58 9 -0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 7 cation 5 6 8 9 12 13 rings 6 11 16 17 19 20 21 rings 6 18 24 25 26 27 28 rings 33 1 0 1 1 0 1 0 1 3