24981791 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 16 8 8 8 7 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 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 15 16 16 17 17 19 20 20 21 21 21 22 23 23 23 24 24 25 25 26 26 27 27 29 30 30 30 31 31 31 18 19 14 28 30 28 12 13 15 14 20 41 15 22 18 22 10 11 14 32 12 33 34 13 35 36 37 38 39 40 16 17 18 19 21 23 24 25 42 43 44 45 46 47 48 26 28 27 49 29 50 29 51 52 31 53 54 55 56 57 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 54 55 56 57 -6.8803 1.5757 4.2112 5.7078 -2.259 2.8869 -4.0435 -6.3285 0.5631 -0.4408 -0.1086 -1.6753 -1.3493 1.7222 -3.619 -4.5278 -4.3837 -5.8511 -5.5797 4.1771 -3.098 -5.3577 -5.8467 5.2598 4.3579 6.523 5.6211 5.106 6.7034 3.9725 2.9613 0.9157 -0.7614 0.0262 0.5942 -0.3791 -1.4104 -2.404 -1.8484 -1.0586 2.8174 -2.4776 -3.2473 -2.5526 -5.6729 -5.192 -6.8787 -5.6618 3.5756 7.3751 5.7633 7.6869 4.9119 3.5839 2.023 3.3281 2.7547 0.5901 2.2116 -1.7465 -2.238 -0.501 0.313 -1.9428 -1.5483 0.0662 0.6257 -0.1273 -0.2672 -1.0127 1.0028 -0.8294 -0.0274 1.1811 -0.4489 1.6234 0.8538 1.8962 -2.2307 2.8219 0.0297 2.2331 0.585 2.7883 -1.4153 1.9643 -3.1425 -3.3084 -0.9045 1.633 0.726 -0.5799 0.8484 -1.2276 0.2231 -1.0455 -2.0406 -0.6971 1.3577 2.9062 2.0162 -3.1296 2.8359 2.8657 3.7328 2.9401 -0.0452 3.8622 2.3968 -3.6352 -3.5866 -2.8039 -2.8507 -4.3659 -0.918 0.9236 -1.1523 0.5262 0.703 0.4623 1.2803 0.5722 0.9196 1.925 -0.4378 2.0317 -0.328 0.7739 0.6454 -0.0527 -0.8043 -0.043 -1.3265 0.2492 -1.0111 1.2053 -2.1534 -0.0585 0.3527 -0.2629 0.1482 -0.1734 -0.1595 -1.3614 -2.4758 1.293 1.6287 2.9124 -1.1484 -0.8586 2.4909 2.6893 -1.3039 -0.078 0.3672 -1.7325 -1.4068 -0.0715 1.7233 -3.0314 -2.5173 -1.5742 0.587 -0.5047 0.2283 -0.3191 -1.6351 -0.4383 -2.222 -3.4003 -2.6625 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017D311F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.6504 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.828 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10429389 16 18194684761263739589 10673678 19 18044666523609623820 10835480 77 18410008831985646356 11135926 11 17846505845890840238 11497681 19 18128813243884552319 11719270 70 18272649061496060122 11991303 11 17917141827181390799 12838862 33 18059845200321442160 13533116 47 17632581530944091730 13782708 43 18341047510479761323 14117953 113 18201998786522941934 14840074 17 16702024162178417686 14933364 13 18261110802593829192 15119646 104 17846506889272487666 15183329 4 18272933812593872937 15419008 42 18266730282058765358 17349148 13 16558754528609144385 17844677 252 18186806893462743985 20567600 75 18409450293169171599 21033648 29 18338784736571038985 21279426 13 18335700498890410185 21424621 283 17240478108940388241 21623969 137 18272374174392656614 22061861 79 18343302548123365503 23522609 53 14403519422707540938 23559900 14 18334570278874566297 23569914 2 17542168762480598437 24771750 20 17829619705263059852 34797466 226 18409167714406815467 3882209 13 17474378085602392742 4073 2 17676772071400315426 4098825 35 18261108582412001544 4173938 306 18270947030122364864 46194498 28 18334579087863215428 59682541 52 18201425935662438445 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.28 20.33 3.29 1.71 0.33 0.95 -0.32 -3.59 -4.7 -2.85 -1.6 1.24 0.51 4.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1290.161 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 20 21 74 65 3 67 75 88 38 90 37 45 53 52 16 50 87 86 31 9 77 68 5 92 24 26 79 22 6 43 78 82 39 64 27 7 14 51 19 40 63 89 25 47 71 13 62 61 83 72 32 44 4 55 29 33 81 60 41 17 91 69 85 8 18 70 73 42 15 34 49 66 46 11 23 54 28 76 12 48 80 84 58 36 1 57 30 56 35 59 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.08 12 0.37 13 0.37 14 0.57 15 0.41 17 -0.18 18 0.3 19 -0.14 2 -0.57 20 0.12 21 0.18 22 0.47 23 0.18 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 0.63 29 -0.15 3 -0.43 30 0.28 4 -0.57 41 0.37 45 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 6 -0.55 7 -0.62 8 -0.57 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 8 acceptor 3 7 8 22 cation 5 1 16 17 18 19 rings 6 20 24 25 26 27 29 rings 6 5 9 10 11 12 13 rings 6 7 8 15 16 18 22 rings 31 0 0 0 0 0 0 0 1 3