60107092 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 9 8 8 7 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 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 18 20 20 20 19 12 20 11 5 6 9 7 10 8 11 8 21 22 13 23 12 24 14 13 25 15 16 17 26 18 27 19 28 19 29 30 31 32 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 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 6.2453 -5.4816 0.7587 -1.4547 -2.2196 -0.1469 -1.3839 -0.0773 -1.9914 -3.6156 0.9411 -4.1373 -3.3073 2.3586 2.6072 3.423 3.92 4.7359 4.9844 -6.1585 -1.6814 0.8068 -1.3453 -4.1606 -3.7619 1.8031 3.2502 4.1144 5.565 -7.2132 -6.1478 -5.8365 -0.7363 0.4094 2.0628 0.192 -0.9497 -0.0925 -1.9462 -1.4042 1.392 -0.8679 0.8353 0.2899 1.4681 0.415 -0.7182 1.159 -1.1075 0.7697 -0.3636 -0.807 -2.9525 -1.9272 2.2429 -1.7842 2.3793 -1.3003 2.0415 -1.9853 1.3479 -0.6328 -1.0853 -1.6173 -0.676 -0.6256 0.5519 0.1642 0.3792 0.4862 0.8365 0.9036 -0.3023 0.104 0.3949 -0.3466 -0.5615 0.1093 -0.6653 0.6184 -0.9304 0.3534 -0.421 -0.3729 1.0979 1.2417 -0.4663 0.2889 -0.9318 -1.1055 1.2286 -1.5395 0.7505 -0.6168 0.688 -1.0383 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395295400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.2008 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.547 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18201424914831398016 10498660 4 17895746297425491573 11578080 2 16484423269142610474 11796584 16 15841832265933233631 12011746 2 18187077361044709133 12236239 1 16081085982793465656 12403259 415 18334285470845160125 12592029 89 17489591138525307351 12670543 26 18337105679483466861 12916748 109 18187365428406030305 12954195 1 18341895130812664421 13288520 33 18343866615269352773 13533116 47 14692577589850583934 13544592 145 18410854386439241376 13668630 136 17131838663850918030 13862211 1 18334569153397748019 14115302 16 18113907095314412604 14350574 20 18341894104246512725 14386348 63 18342461447851283478 14573314 32 18409167692736819804 14790565 3 17403743251136721921 14911166 2 18408040714893405955 15048467 5 11963387440792669647 15099037 51 18409167727217948635 15375358 24 18413389852174583154 17834072 8 18334858316186505286 1813 80 13973966523261570427 18186145 218 18409445856225472128 19141452 34 18131070484877956367 200 152 17275105020159501728 20279233 1 18341620325835456610 20645477 56 18261110811209910201 20645477 70 17917716773294700854 21029758 11 18343302578162074881 21267235 1 18335704988228701259 21279426 13 18265894644552430421 21285901 2 18339082592684398308 21637258 2 16200137834138503551 221357 26 18342452634573474605 2215653 11 18341895194946679446 23175994 123 17988927790233712281 23402539 116 18335977644898925807 23536379 177 17275107219678609987 23557571 272 18409168779385112532 23559900 14 18411136978819793928 26918003 58 14405181785478089519 2871803 45 18412831257513263166 3004659 81 18114181887929035866 351380 180 18411697703251856796 3545911 37 18259985967838713547 3759504 43 17095243644240222587 495365 180 17702933868394060888 4990 188 18341892983112361887 5283173 99 18338515236205813604 59755656 215 18334293154335911215 59755656 520 17095237042923292675 69090 78 18343862238196758551 9709674 26 18266459995603709530 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 387.6 12.61 1.68 0.89 0.39 0.08 -0.01 -1.16 -3.64 -0.35 0.22 0.29 -0.13 1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 859.558 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 19 6 13 23 5 16 21 8 9 20 22 2 24 7 12 14 3 15 4 17 18 11 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.19 10 -0.11 11 0.57 12 0.08 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.19 2 -0.36 20 0.28 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 4 0.33 5 -0.2 6 -0.24 7 -0.15 8 -0.15 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 cation 5 4 5 6 7 8 rings 6 14 15 16 17 18 19 rings 6 4 5 9 10 12 13 rings 20 0 0 0 0 0 0 0 1 1