161309 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 8 8 8 8 8 7 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 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 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 16 16 16 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 27 27 27 28 28 28 29 29 30 30 30 31 31 32 33 33 33 34 34 35 35 36 37 37 37 38 39 40 40 41 41 42 12 15 12 54 18 19 26 12 13 19 11 16 18 15 26 53 28 29 37 38 39 81 12 14 43 18 20 44 17 45 46 19 21 17 47 48 49 50 22 23 51 24 25 52 30 55 56 57 58 59 60 61 62 63 64 65 27 29 32 66 31 33 67 68 69 70 71 72 32 34 73 35 74 75 36 40 36 39 38 76 77 78 41 79 42 80 42 82 83 1 1 1 1 2 2 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 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 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 11 7 14 12 43 2 1 12 1 6 2 11 2 1 13 6 18 20 44 1 1 15 1 8 19 21 1 1 20 13 23 22 51 2 1 27 26 29 32 66 1 1 28 9 31 33 67 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 -2.775 -2.9037 -5.8792 -1.6197 0.7921 -3.2922 -5.6634 -0.5009 3.0514 8.706 -4.9761 -3.486 -4.1536 -5.4539 -1.7212 -6.7346 -6.8739 -5.2898 -2.1726 -4.7824 -1.5585 -5.6977 -5.5281 -2.8718 -1.069 0.6596 1.792 4.218 1.7966 -6.4197 4.1591 3.05 5.5496 5.3776 6.7271 6.5539 2.9523 7.7905 8.0708 5.4973 7.9273 6.7517 -5.3722 -3.5052 -5.4305 -4.8664 -7.6488 -6.416 -7.2624 -7.5497 -3.9907 -0.8161 -0.4964 -3.2295 -6.483 -5.1082 -4.9446 -5.7026 -6.5104 -3.6859 -2.751 -3.1814 -1.7646 -0.9736 -0.0841 1.6872 4.1994 0.9425 1.6388 -5.7096 -7.1436 -6.9693 3.0396 5.5028 5.6893 2.067 2.8844 3.8049 8.6384 4.6209 9.7014 8.8924 6.8163 -0.3999 1.8066 1.9865 -1.3023 -1.3775 -0.0128 1.2935 -0.2498 2.3827 0.4447 0.5036 0.5062 0.3692 1.1001 -0.9865 2.0879 1.5532 1.3259 -0.8273 -0.8632 -2.4441 -1.5791 -0.4548 -3.2074 -2.5711 -0.5083 0.3889 1.5746 1.6355 -2.7866 0.0937 -0.4136 2.3044 -0.7303 1.4173 0.0182 3.6628 -0.5819 1.6618 -2.1243 -1.9696 -2.7268 -0.5151 0.8897 0.373 1.9707 1.9898 3.1358 2.3017 0.6894 -1.5607 -2.9356 0.4765 2.2661 -0.9202 -1.9439 0.2505 -1.3343 -0.0188 -2.782 -4.2507 -3.2285 -2.1058 -3.6264 -2.1142 0.6771 1.5192 2.2609 1.3714 -3.4922 -2.4945 -3.311 -1.4258 2.5982 3.2137 4.2183 3.529 4.3113 2.581 -2.7623 0.3239 -2.4449 -3.8118 -1.7269 -0.9335 2.0273 1.4735 0.4538 0.446 -0.1607 -1.1212 -0.0819 0.434 -1.1731 -0.8818 1.5671 -2.4978 -0.9442 -0.7371 -2.1568 1.1697 0.4939 2.2177 -1.3341 1.2083 3.4895 -1.1505 -2.7783 -0.4037 -0.8017 0.3727 0.0865 1.7891 -0.1092 -0.6751 -0.0414 0.0551 0.1527 0.1788 0.6268 0.3503 0.3127 0.1117 0.4077 0.2842 -1.1424 2.2826 -3.3149 -2.8046 -0.1448 -0.7284 -2.8526 -2.1681 2.5184 -0.6934 -1.8307 -1.7222 0.8288 0.3644 4.0909 4.1201 3.2834 -1.7464 -1.4638 -0.1015 -3.4848 -3.0576 -2.9168 -1.8558 1.4729 -0.2063 1.1423 2.2318 2.5558 1.0004 -1.072 -1.0981 0.5539 0.2959 1.7123 0.4058 0.3488 0.0339 0.561 0.542 0.3268 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002761D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.269 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 101.973 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17240490208263699977 12107183 9 18272652338123239392 12128747 34 17749670662799986211 13692115 27 14492467727493921971 13782708 43 17821739359196752746 13811026 1 18333167267054949017 14117953 113 18059572444075816406 14856354 85 16081091472141569063 14904525 67 17022899094953102532 15021287 119 18334296508636349773 15183329 4 17561361781893546744 15352257 5 16877943819842639634 15361156 5 18187081802062395396 15448158 71 17272592533681232649 15461852 350 15841545293124421444 1577012 14 17489591147405157776 16112460 7 18273216387472237528 19302320 297 18200893798169019721 20511986 3 17988069098191979042 20721686 56 18408601444264852453 21033648 144 18335699400323288269 249057 25 17418370320123247013 249057 3 18272362079869772140 25269216 80 15792314642990346898 2838139 119 18060701693223842377 335507 130 11963385220605989136 394071 54 18201442424807038470 397830 11 18040722501826365554 4073 2 18188486995418955938 4144715 1 17604721108649908960 4169191 19 18131634478318221190 4918590 53 18409450293369534243 5028188 123 15791741784768945398 5104073 3 18130784624924246362 57527293 21 17751953378610934493 58083652 198 18341043048235392984 6009941 240 17676205753950083240 6086070 43 17274532248190971968 6371009 1 17846780680558299000 6691757 9 17275102846801185351 999808 66 18113623369664069080 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 810.09 24.96 3.28 2.17 28.2 0.27 -0.41 -2.81 -5.87 0.62 0.24 -6.5 0.62 1.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1788.185 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 434.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 10 3 7 4 2 6 9 5 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.56 10 0.03 11 0.3 12 0.86 13 0.36 15 0.64 16 0.3 18 0.57 19 0.57 2 -0.68 26 0.57 27 0.2 28 0.41 29 0.27 3 -0.57 31 -0.17 32 -0.29 33 0.18 34 0.03 35 -0.18 37 0.27 38 -0.15 39 -0.3 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.57 53 0.37 54 0.4 6 -0.66 7 -0.66 73 0.15 79 0.15 8 -0.73 80 0.15 81 0.27 82 0.15 83 0.15 9 -0.81 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 20 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 cation 3 21 24 25 hydrophobe 5 1 6 12 15 19 rings 5 10 35 36 38 39 rings 5 7 11 14 16 17 rings 6 28 31 33 34 35 36 rings 6 34 36 38 40 41 42 rings 6 6 7 11 12 13 18 rings 6 9 27 28 29 31 32 rings 42 7 7 0 0 0 0 0 1 2