51546410 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 15 9 8 8 8 8 8 8 8 8 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 1 2 3 3 4 4 5 6 7 8 9 11 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 6 8 9 10 14 15 54 19 56 25 30 32 61 62 12 15 17 22 13 16 33 14 21 34 19 20 18 25 18 35 36 19 37 38 26 39 40 24 27 28 23 41 42 43 44 45 24 46 47 29 30 48 49 50 51 52 53 31 55 32 57 58 59 32 60 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 11 12 15 17 22 1 1 12 11 16 13 33 2 1 13 12 21 14 34 2 1 14 2 13 19 20 1 1 15 3 11 18 25 1 1 18 15 26 16 39 2 1 19 4 17 14 40 2 1 20 14 24 27 28 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 58 59 60 61 62 -6.2003 2.0575 -2.1446 0.7135 -3.8635 -5.2982 7.0225 -6.319 -5.1952 -7.5096 -0.8303 0.3384 1.7574 2.0023 -2.0243 -0.132 -0.5679 -1.6199 0.7946 3.4263 2.301 -1.0253 3.832 4.3314 -3.3634 -2.4643 3.4408 3.9979 5.4794 -4.0498 5.1453 5.9673 0.3498 2.3784 0.4363 -0.0332 -1.3633 -0.5502 -1.6635 0.9464 2.0578 1.8698 -1.3323 -0.1268 -1.7984 4.2857 4.1516 -2.4425 -3.4993 -2.0689 2.9449 4.4694 2.9667 -2.1775 3.425 -0.0076 6.0919 -4.2466 -3.4274 5.4994 -6.903 -5.5415 -1.744 -0.7804 0.6139 -1.4244 1.783 -0.4261 -0.6934 -1.7691 -2.9702 -1.7809 0.6135 1.388 1.0371 -0.5101 1.2415 2.8366 -0.8872 2.7344 -1.3636 -0.9156 1.6732 0.8923 1.5178 0.3173 0.9824 3.7982 -1.4495 -2.0461 0.3859 -0.3096 -1.9852 -0.7597 1.1185 1.4594 3.4644 3.2743 -1.4894 -1.1105 2.9407 -2.3926 2.7394 1.2095 1.9213 0.728 0.2362 2.4346 1.4408 3.7157 3.784 4.792 -2.4238 -1.6025 -0.7641 -0.3505 -2.9701 -2.034 1.2813 -0.3094 -1.1584 -2.8263 -2.4343 -3.8874 -0.0161 -1.4021 -1.9094 1.8753 0.7936 0.2647 -1.5688 -1.6286 0.302 0.7165 0.1675 -0.4673 -0.005 -0.0367 -0.6268 -0.4326 -0.0896 -0.8612 0.4597 0.5531 1.2707 1.6787 1.3247 0.5421 0.0051 -0.1694 2.0033 -0.2897 -0.1495 -0.3844 -0.9728 -0.947 -1.5387 -0.8134 -1.1272 0.566 0.3603 -1.1616 -1.94 0.111 1.3246 2.1606 1.8841 2.2685 2.0956 0.9263 2.3707 0.9209 -0.5248 -0.4118 2.0878 2.3586 2.7124 -1.8261 -0.3378 2.1072 -0.1504 -1.459 -0.1039 -1.5572 -2.0512 0.2732 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0312892A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.5563 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.197 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18059585689649026342 10366900 7 18040719155962531040 11578080 2 13696446562874644351 11963148 33 18409722967669365262 12166972 35 18202006550879651760 12403259 415 18271518694406777632 12422481 6 17632577167252025431 12623949 98 17988652886377629807 12788726 201 18259700086389250451 13224815 77 18042964281639929576 13673619 4 18202566180696512008 13690498 29 18412261701277655477 13782708 43 18131348592125689638 14251764 30 18060700589179538935 14767858 380 17894920637112244270 14787075 74 18040435503257955328 14955137 171 17989207070582328737 15238133 3 13758357799176331043 15721738 202 18131071549760638995 15788980 27 13973384822029774672 16087824 20 18263643975777257229 16728433 281 16227986157869063231 17349148 13 17168429263871842888 17492 89 18264763251673215962 18608769 82 18412261761807987346 20028762 73 18201152247899805135 21267235 1 18411987978970049703 21403212 168 11959737036471461791 21774942 28 12901810706299256486 221357 26 18341611503972604648 22393880 68 18263354802736063052 23522609 53 18124065414609296224 23559900 14 18411975832433817193 2747138 104 18335706078258909849 2838139 119 8358265826255987019 350125 39 18341334400935283504 4461854 278 18129958887450534951 46194498 28 18343866615623021332 465052 167 17917714587256385542 484989 97 17314810691721248955 497634 4 18342181016351503445 5104073 3 18200866288586107056 57527295 17 18045514010888153082 59755656 215 18333730229909778666 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.17 15.02 3.15 1.46 8.71 1.4 -0.19 -11.76 2.98 3.36 0.13 -0.84 -0.22 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1297.091 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.9 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 5 17 16 15 11 7 12 2 3 4 8 13 6 10 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings 32 8 8 0 0 0 0 0 1 6