53299582 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 17 8 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 25 25 26 26 27 27 28 28 29 22 19 24 13 7 13 33 11 14 14 41 42 10 30 31 12 13 14 11 12 17 15 16 18 32 20 34 21 35 22 36 23 37 20 21 38 39 23 40 25 26 27 43 28 44 29 45 29 46 47 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 -8.7792 5.4061 -1.2867 -0.626 -3.1106 -0.8178 0.4215 -2.4524 -4.787 1.7459 -4.4008 -3.7829 -1.4212 -2.172 2.4686 2.2531 -6.1433 -5.3988 4.2061 3.6988 3.4833 -7.1204 -6.7473 5.6491 4.666 6.8768 4.9107 7.1217 6.1385 0.1332 0.4889 -4.0468 -0.7839 2.085 1.6998 -6.4319 -5.1323 4.2504 3.8731 -7.4928 -0.6421 -0.0982 3.709 7.646 4.1471 8.0777 6.3295 0.2911 -0.7497 -2.2629 -1.8521 1.6863 1.0911 -2.8469 -0.6012 0.0225 -2.2899 1.3458 -0.949 -1.6227 0.7187 -1.4578 -2.6045 -0.2974 2.3106 -1.2553 -0.9405 -2.0872 0.6873 1.9928 0.5929 1.5406 0.9974 2.8929 2.3496 3.2973 -3.7034 -3.2079 -1.9802 -1.293 -1.2094 -3.2499 -1.3214 3.3406 -0.3136 -2.3349 2.7783 2.0651 0.5824 1.2558 0.2634 3.6315 2.6646 4.3503 0.4226 0.644 1.2331 -0.9513 -0.345 -0.4214 -0.9996 0.0592 0.1336 -0.5636 -0.166 0.2432 0.1764 -0.2304 -1.4184 0.6972 0.3143 -0.2748 0.2479 -1.0128 1.1029 0.2 -0.0951 0.4066 0.6913 -0.1172 0.4518 -0.3565 -0.072 -0.3794 -2.0322 0.4715 -1.785 -2.4045 1.3742 0.5454 -0.505 -1.7084 2.0864 -0.1893 -0.636 0.0772 1.1203 -0.3411 0.6779 -0.7642 -0.2574 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D497E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.2538 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.779 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18333734624051088987 10673678 19 18343866627953885554 10835480 77 18265609893249610573 11273773 38 18337955705426440988 11374522 155 18335145331988442277 11578821 258 18270118982357537897 11828042 53 17036988469245038460 11991303 11 17131827698578242775 12633257 1 15791733057416472886 12788726 201 17703793574528000296 12925494 130 18337950220235726328 13402501 40 18411980269525177184 13911987 19 17561086908223846651 14142895 15 18341610452169724119 14168556 18 18338518651247990147 14565420 104 18260263040943873498 14739800 52 18187357680016185371 14849402 71 18343587352581329297 15183329 4 17988927773101446073 15198563 99 17551789652811866606 15419008 145 18116137884697082656 15475509 35 11314306174873956350 15510800 12 11531025367069863632 15890870 6 18413109485547517092 15979999 66 17625833665134871062 16728300 4 8573895436572066504 16728433 110 18337111169681467653 16760501 71 18409448093903342300 16992610 120 18115885139331680396 16993089 31 13110674026096865021 18393751 57 18333730217441660095 19302320 297 18260826055949661792 20058555 10 18410572860239973301 20511986 3 17604424095146133387 20691028 202 18266175222725540460 21315764 119 11743833668976485883 21315764 268 18189893119575255342 21521721 280 18341338808347183211 21585481 104 13901916608609512747 21585482 57 18339913905485362525 21641784 216 15984826987046323491 21987483 16 18040156206674274587 23559900 14 18051978017693107223 24771293 8 18408888430270056181 25223398 141 16055734616929388366 2838139 119 18342171224374396166 3246875 12 18409731777036744051 3411729 13 18409166605994042572 3472631 163 18343582941011287774 34797466 226 17988929921043750367 3627633 1 17620752125664866334 394071 54 18342748398563533249 4073 2 18114185271524443634 4093350 32 17418099780027420109 4169191 19 18342176636139164721 4258327 124 18202282533173354911 444735 82 18409452449559895429 5104073 3 18189343373000187795 5109719 28 18412553098008471961 54039377 194 8430326749204702120 5718773 13 9295298231254230024 59682541 35 18187092767403721019 59682541 52 16702035149659497860 6438161 24 9079115540212927684 7808743 9 18341608278631942122 7970288 3 8935005867265482884 9849439 229 18261398883836720926 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.99 22.84 3.61 0.96 14.64 0.47 0.05 18.72 -2.33 -4.89 0.09 -0.58 -0.47 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1255.898 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.9 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 104 42 49 73 39 40 20 100 57 53 13 3 27 5 65 28 91 82 36 103 64 87 33 55 11 71 25 4 59 38 92 35 95 18 78 75 98 47 62 77 50 14 8 46 89 37 81 76 24 52 66 26 9 23 30 21 41 99 34 72 58 44 61 69 10 67 17 85 80 63 6 2 101 79 19 83 97 12 86 84 16 68 96 94 60 7 15 48 31 102 70 90 22 45 56 54 51 43 74 32 93 29 88 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.18 10 -0.14 11 0.31 12 -0.15 13 0.54 14 0.41 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.17 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 6 -0.9 7 0.44 8 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 6 10 15 16 19 20 21 rings 6 24 25 26 27 28 29 rings 6 5 8 9 11 12 14 rings 6 9 11 17 18 22 23 rings 29 0 0 0 0 0 0 0 1 7