25808905 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 16 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 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 5 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 15 15 16 16 16 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 28 28 30 30 30 31 31 31 17 14 27 30 29 31 9 10 12 32 10 13 39 13 16 17 14 17 42 11 33 34 35 36 13 14 15 37 38 19 20 18 40 41 21 43 44 22 45 23 46 24 26 25 47 25 48 27 49 51 28 50 29 29 52 53 54 55 56 57 58 2 2 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 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 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 58 -2.6463 1.2097 -3.7787 -6.3383 3.0107 0.8933 -0.7778 -0.537 2.3622 1.9868 1.0826 4.1753 0.3964 0.6124 5.4149 -1.4609 -1.2719 -2.2377 6.3227 5.6596 -3.3286 7.4752 6.8119 -3.0527 7.7197 -4.613 -4.0607 -5.621 -5.3449 -2.4415 -7.6223 3.3662 3.0981 2.1681 1.639 2.4793 4.3756 3.872 0.4155 -0.7228 -2.1451 -0.8858 -2.6858 -1.5855 6.1423 4.9641 8.1817 7.0031 -2.0399 -4.8385 8.617 -6.5935 -2.3958 -1.7261 -2.1757 -8.2884 -8.0454 -7.5976 0.4576 -2.2995 -2.1402 -1.4841 0.6515 1.785 1.1782 -0.8876 -0.5625 1.4955 -0.2421 0.2936 0.9053 -1.2435 -0.037 2.4532 0.277 2.4185 0.9702 -1.3519 1.3759 0.6625 -1.6597 0.0831 -0.6524 1.7049 -0.8809 0.7411 -0.5519 -2.3936 -1.0663 1.2391 -0.9653 -1.2928 0.9391 2.4214 1.157 -0.5306 2.6666 3.2644 2.7154 -1.5494 3.4061 2.2514 1.999 -2.1477 1.4467 -2.6838 -0.1142 2.7086 -0.8922 1.0678 -3.4428 -2.2746 -1.7919 -1.9323 -0.2844 -0.7737 3.0115 1.7407 -1.414 -0.5507 -0.7997 -0.6105 1.091 2.2225 -0.1634 -1.5085 0.5667 -1.6741 0.3532 1.5517 -0.8962 0.8037 2.0538 -0.5102 -0.5687 -0.5005 -0.5215 0.1545 0.2227 -0.9665 0.5501 -0.0876 -0.9773 -0.0983 -0.5432 -1.8403 -0.0911 -0.0328 0.5385 -0.9572 -2.3859 -1.8218 -2.321 -2.3313 -0.7424 0.8028 1.616 2.9103 -0.6812 -1.3741 -0.8689 -0.7537 0.41 0.5298 -1.3004 0.2632 1.113 0.2533 -2.1506 -1.0191 -2.7162 -0.165 -0.731 0.9642 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0189D00900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.2572 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.058 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 17313115138018318638 11443803 9 18123195606929075017 11991303 11 15285654217211836746 12236239 1 18408887308718972484 12633257 1 12463568495972135757 13165053 103 17895189978865029346 13583140 156 14057014814198997672 13726171 33 18198346161192315913 14856354 85 15123502635951782588 15183329 4 16588023507367090786 15461852 350 18341618101675237966 17349148 13 18113342981720512948 19958102 18 16950004720873223786 20567600 75 13407072562134931608 21223535 225 17023174973465827637 21344244 246 17676765383883567170 21521239 73 18259702306802718582 23559900 14 17703497865913411288 23569917 315 17894636924780041058 23569943 247 17825663353520577178 2838139 119 16008467633477904669 4015057 19 17968101966768596220 4098825 35 16878493528617303629 484989 97 17532386437924037379 5326457 24 18200313213269362246 59755656 520 16950002538877064699 6086070 43 16226051136724367128 77296 10 18271807853264376598 9862886 166 17489868245646741678 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.28 18.97 2.3 1.98 18.99 0.16 -1.36 5.77 3.55 -1.83 0.42 -0.83 0.2 -1.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1282.458 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 339 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 9 59 54 25 24 66 62 3 26 72 77 43 80 56 78 73 15 55 57 64 4 41 32 76 45 47 33 79 28 30 21 75 67 2 38 36 6 63 60 37 29 61 31 46 39 71 12 5 51 8 27 42 23 17 35 20 50 10 53 13 11 74 58 70 19 40 65 18 7 81 14 52 34 68 16 44 49 22 69 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.38 10 0.87 11 -0.12 12 0.65 13 0.21 14 0.62 15 -0.14 16 0.3 17 0.5 18 0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 0.08 3 -0.36 30 0.28 31 0.28 32 0.45 39 0.4 4 -0.36 42 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.96 50 0.15 51 0.15 52 0.15 6 -0.87 7 -0.47 8 -0.49 9 0.64 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 1 8 donor 6 15 19 20 22 23 25 rings 6 21 24 26 27 28 29 rings 6 5 6 9 10 11 13 rings 6 7 8 11 13 14 17 rings 31 0 0 0 0 0 0 0 1 8