68933465 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 17 17 9 9 9 8 8 8 8 8 7 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 1 2 3 4 5 6 6 7 7 8 8 9 9 10 11 11 11 12 13 13 13 14 15 17 17 18 19 20 21 22 22 22 23 23 23 24 25 26 26 27 27 27 15 20 19 25 25 18 23 16 25 24 27 28 41 28 12 16 22 14 14 17 19 15 16 18 29 20 21 21 30 31 32 33 24 34 35 26 36 28 37 38 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 24 8 23 26 37 28 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 1.6649 -3.1811 1.8582 5.9893 3.9826 -2.7251 4.7096 -5.2338 -4.8852 -3.0402 4.0406 3.0102 0.8144 2.0875 2.5253 3.8012 -0.354 -1.5929 0.7442 -1.6631 -0.4946 5.2505 -2.9756 -4.4561 4.7187 -4.9913 -5.4333 -4.1706 -0.303 -0.5325 5.7749 4.9773 5.8818 -2.4677 -2.5681 4.3698 -6.0699 -6.0024 -6.0165 -4.4836 -4.3851 -1.4378 3.4985 3.3898 -2.6449 -3.3543 0.8213 -1.4535 0.4459 -4.0663 -3.3081 0.6264 1.4889 1.5096 0.8804 -0.3608 -0.4975 0.8671 1.4742 2.7594 2.7242 3.3667 0.9498 -0.4537 -0.6871 -2.2336 -1.916 0.7497 -3.1384 -0.0988 4.3407 1.7323 1.3049 0.0631 -1.1842 -0.5093 -1.6826 -2.0414 1.682 -0.0339 0.8966 -4.9023 -1.1248 -0.5342 -0.8707 -1.2386 -0.7927 0.761 0.2175 -0.0085 1.0081 -0.0946 1.0848 1.1094 0.145 0.3593 -0.1402 0.3498 0.5544 0.3482 -0.4703 -0.2672 -0.6764 1.8045 0.1851 0.1319 -0.9924 0.198 -1.3748 0.3285 1.0524 -1.1575 1.2505 2.8017 1.8938 0.8209 -0.8326 -1.8717 0.1837 -1.438 -1.8712 -1.9007 1.124 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041BD75900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.4169 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.74 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135609 12 18337397153413321627 11796584 16 18261380157467820873 12107183 9 18339658806303717465 12422481 6 17846500330999942559 12623949 98 17988935482862927006 13911882 115 18272367594623669210 1454969 45 18265894851508023496 14790565 3 17545601618281397716 15352361 1 18410292553488605363 15927050 60 17476637578044941821 17492 89 18265901448408881219 19141452 34 18339366262669484961 19958102 18 18117263762770015949 21307412 95 18339079294518955479 22122407 14 16200147703572982561 23379529 103 18409733993044423503 23559900 14 18411695500134379905 23572383 38 18339634633505549531 2838139 119 8214145131583463760 316301 35 18339359661431286538 4280585 95 18335983086337685542 5104073 3 18129372714370599776 56633871 153 18340218461753965523 59755656 520 17909551662492837929 613672 6 18337936974540403639 8863177 126 18343302522976320162 9709674 26 18340764858259823373 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 518.84 13.1 5.01 1.15 1.27 1.38 -0.02 11.15 -0.24 -3.03 0.93 0.96 0.09 3.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1087.342 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 50 23 12 49 44 22 36 46 33 53 71 40 34 15 72 64 70 20 19 38 4 61 68 43 27 56 63 51 6 28 62 52 18 54 2 58 29 57 16 13 17 21 9 35 26 73 42 7 11 8 55 10 24 67 3 39 60 31 48 25 47 32 37 74 41 65 30 14 66 59 5 45 69 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.12 10 -0.57 11 0.31 12 -0.71 13 0.05 14 0.23 15 0.12 16 -0.09 17 -0.15 18 0.08 19 0.19 2 -0.18 20 0.18 21 -0.15 22 0.26 23 0.42 24 -0.06 25 0.96 26 -0.14 27 0.28 28 0.71 29 0.15 3 -0.19 30 0.15 37 0.15 4 -0.34 41 0.5 5 -0.34 6 -0.36 7 -0.34 8 -0.36 9 -0.65 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 9 1 10 acceptor 1 12 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 9 10 28 anion 5 11 12 14 15 16 rings 6 13 17 18 19 20 21 rings 28 0 0 0 1 1 0 0 1 1