13493 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 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 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 -1 7 1 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 28 28 28 29 29 29 27 28 7 7 8 10 11 9 14 15 10 12 19 9 30 31 32 33 13 12 16 18 17 34 35 21 36 37 22 38 39 20 40 23 24 19 41 20 42 43 44 45 46 47 48 25 49 26 50 27 51 27 52 29 53 54 55 56 57 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 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 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 6.2134 -3.2117 -1.0511 -1.4113 -3.7455 0.3955 -2.0799 -2.3013 -2.8741 -0.1132 -1.7601 -0.6435 0.6804 -4.692 -2.9572 -3.0166 2.1656 -0.7006 -1.9591 -3.0979 -3.9685 -3.8495 3.0365 2.655 4.3967 4.0151 4.8861 6.922 8.0666 -1.7411 -3.1037 -3.4407 -2.0607 0.5745 0.2935 -5.279 -5.4399 -2.3011 -2.2903 -3.9126 0.2042 -4.0805 -3.2435 -3.477 -4.7085 -3.2357 -4.3896 -4.5728 2.6672 1.9859 5.0441 4.3906 7.3133 6.2829 8.7396 7.6918 8.6395 -0.8098 5.7475 5.8715 -0.2438 -3.1091 0.9462 5.2133 -1.3268 -2.0074 -0.2847 1.0741 1.8412 -1.5269 -3.422 -4.2944 1.697 -1.3341 3.214 3.8175 3.0745 -3.8884 -5.43 -1.0307 -1.4612 -0.8543 -1.2848 -0.9813 0.0877 0.7049 -2.0187 -0.9221 -1.2472 -2.3302 -1.9625 -2.2805 -2.5251 -4.1584 -4.059 -4.6349 1.1345 3.7586 3.5357 -3.1651 -4.8579 -4.0249 -6.2078 -5.91 -5.0924 -0.9334 -1.6956 -0.6463 -1.3844 -0.4666 0.9078 -0.072 1.2517 1.3926 -0.517 -0.199 -0.5673 0.6149 0.1064 0.106 -0.2815 0.9572 -0.2827 0.4141 0.4288 0.1086 0.513 -0.9661 0.4488 0.5163 0.237 -0.1344 -0.0431 0.2763 -2.218 0.9201 1.2835 -1.0631 1.0301 -1.3165 -0.27 0.3362 -0.439 1.5932 1.5855 -0.838 -0.945 1.5151 -0.1847 -1.2038 -0.6538 1.2946 -0.3514 0.7596 -0.38 0.3483 -2.6013 -2.099 -3.0161 1.3882 0.0986 1.6706 2.301 -1.8867 1.8767 -2.3313 1.1964 0.6871 -0.8164 -1.3106 0.1895 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000034B500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.9516 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.86 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18193842762979982747 11056379 131 18410579453030441034 11101153 10 18265617766029886092 11297010 23 16823324196474128157 11488393 25 17544758293036694179 12553582 1 18337111267342447123 12788726 201 18261949666021406835 13757389 114 18266751189980998789 13782708 43 17988929985843423046 14508225 48 18268140028207468047 14556957 393 18262244425173280150 14790565 3 17689718562888023464 15131766 46 15216729157492235838 15198563 99 18411698815680146079 15775530 1 18057294311005074161 15876981 60 18334582364680169332 15961568 22 18122900095724115688 16087824 20 18337954494788475753 17539 30 18341041952633421959 17686467 74 18197497531868385802 19427546 20 18407760343728714574 20101258 96 18337680809806092235 20511986 3 17459467749971915432 21033648 29 18052812542776064480 21120745 212 18409729590397119877 21133410 32 15576693965842864722 2132832 1 18187651361748581996 21796203 349 17686934964376479051 21927370 108 18192732230329105578 23929065 36 18339059546085040802 249057 25 17967536796922945294 255183 313 18198926729274905587 27425 322 17908979903038876908 3418910 222 18192722370017616556 376196 1 17251182713957300825 4280585 95 18268142235330645263 5219985 13 17905045850513847373 550186 72 18338238275424451492 57527452 28 16128365035198406743 5969126 39 18341889740444150334 613672 6 18195230338075234283 6673363 416 18194699270818929868 6700243 42 17912121410144739326 7808743 9 18264769866402659600 9981440 41 17760086220681100577 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 559.27 13.36 8.32 1.17 30.76 11.27 -0.34 -11.34 -2.26 -17.38 -1.18 -0.38 -1.16 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1183.848 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 2 30 21 6 47 29 43 31 16 40 10 33 42 18 5 36 22 26 49 46 24 32 20 25 4 39 13 50 11 12 48 14 8 41 23 35 37 44 27 34 9 17 28 3 7 51 38 45 15 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 0.01 11 -0.15 12 0.23 13 0.32 14 0.27 15 0.27 16 -0.15 17 -0.14 18 -0.15 19 0.13 2 -0.52 20 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.28 3 -0.52 4 0.05 40 0.15 41 0.15 42 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 6 -0.57 7 0.91 8 0.26 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 5 cation 3 4 6 10 cation 5 4 6 10 11 12 rings 6 11 12 16 18 19 20 rings 6 17 23 24 25 26 27 rings 29 0 0 0 0 0 0 0 1 1