44633869 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 8 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 8 49 11 52 22 56 22 6 7 23 24 8 25 26 9 27 28 11 29 10 30 31 12 32 33 14 34 19 35 36 15 16 37 38 18 41 17 39 40 18 42 43 20 44 45 46 22 47 48 21 50 51 53 54 55 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 6 11 29 3 1 11 2 8 14 34 3 1 14 11 41 18 46 16 2 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 4.5955 5.8843 -6.1975 -4.8834 2.555 2.9023 1.1671 4.3194 -0.0125 -1.3632 4.5268 -2.5355 0.3091 3.5803 -0.6442 1.7732 -2.1033 2.6858 -3.8937 -3.105 -4.5544 -5.0059 3.3065 2.5752 2.8247 2.1779 0.9985 1.1759 5.0572 0.1425 -0.0483 -1.3246 -1.5434 4.3909 -2.5562 -2.3597 0.1027 0.1214 -0.4783 -0.4346 3.6532 1.9765 1.9683 -2.2553 -2.3127 2.6059 -3.8781 -4.1097 4.4922 -2.9732 -2.8919 5.9889 -4.7316 -4.8157 -5.2244 -6.9416 -0.8672 0.45 -2.3691 -0.617 -2.2752 -1.8014 -2.9207 -1.2099 -2.0583 -2.774 0.0258 -1.9056 2.4077 1.1538 3.5444 2.836 3.0927 1.7136 -2.5975 4.1795 3.7242 -1.7317 -2.9965 -1.4334 -2.6477 -1.0638 -3.2179 -3.8485 -1.9723 -1.746 -1.1444 -3.6846 -3.0926 -0.2687 -0.9791 -1.6035 2.0844 1.5429 4.402 3.879 1.5424 3.1611 3.6949 2.2178 2.7677 1.3492 -3.5302 -2.8267 -1.6731 5.0492 4.5159 1.2379 2.8785 3.415 4.5388 -1.828 2.0279 -0.1336 0.2224 0.8403 -0.8402 0.5755 -0.9388 0.6715 -0.4725 -0.547 -0.23 -0.0789 -0.4489 0.1052 -0.0739 -0.3219 -0.1737 -0.7242 -0.184 0.2208 0.1486 0.3555 -1.1823 -1.5396 1.2704 0.937 -1.9814 -0.3526 0.3924 0.5658 -1.078 0.0633 -1.581 -1.2761 -0.6673 0.9616 -1.4774 0.2006 -0.7368 0.9491 1.1195 0.7055 -0.9748 0.4709 -1.2005 -1.7452 0.3905 -1.2332 2.562 -0.4339 1.2424 -0.6943 0.8206 -0.8684 0.4407 0.5628 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02A90F0D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 10.3 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.82 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10316853 100 17978518524928138141 10688039 33 17967808375007823782 10864689 126 17329719717406961605 10939801 23 18266176317805206856 12293681 4 18187653551765723659 12788726 201 18334857238244724930 13561361 72 18337953363961655297 1361 2 17834395618954651273 15483637 11 18338235964810836253 19734167 9 17983834732636704040 20621476 7 18411142475697216807 3014063 31 18338234972045364109 338550 245 18334869281196242997 373842 8 18266172842949297799 5283268 108 18410011048626724942 57527573 199 17617092951510368016 653340 110 18341049627328659609 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 429.27 12.44 6.35 0.96 4.2 4.48 -0.25 -3.18 -3.27 8.22 0.74 -0.86 -0.33 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 798.401 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268 Conformer RMSD 7 2010.01.29 1.6 Diverse Conformer ID List 6 2012.02.08 1 6 25 40 69 67 30 41 48 78 21 80 42 35 18 14 52 24 60 61 4 46 8 62 28 2 31 51 77 43 72 5 15 7 57 65 20 63 59 54 83 50 17 34 39 66 29 38 26 79 19 44 64 32 76 33 45 75 22 53 27 36 12 3 23 13 49 47 56 82 81 68 10 55 37 74 71 11 16 9 70 73 58 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.68 11 0.42 14 -0.29 16 0.14 18 -0.29 19 0.06 2 -0.68 22 0.66 3 -0.65 4 -0.57 41 0.15 46 0.15 49 0.4 52 0.4 56 0.5 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 13 16 18 hydrophobe 3 15 17 20 hydrophobe 3 3 4 22 anion 22 2 0 2 1 1 0 0 1 1