442534 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 8 8 8 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 21 21 22 22 23 23 24 25 25 26 26 26 27 28 28 29 29 30 30 31 31 32 32 33 33 34 15 18 17 18 13 22 17 46 20 24 22 26 23 52 25 55 24 27 56 29 59 13 14 18 20 15 16 16 17 35 19 21 36 37 19 38 39 40 41 42 43 44 45 23 47 25 48 28 27 49 27 29 50 51 30 31 53 54 32 57 33 58 34 60 34 61 62 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 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 2 1 1 1 1 12 13 14 18 20 1 1 13 3 15 12 16 2 1 14 12 16 17 35 1 1 15 1 19 13 21 2 1 17 2 4 14 19 1 1 18 1 12 2 38 2 1 22 3 23 6 47 2 1 23 7 22 25 48 1 1 25 8 27 23 49 2 1 26 6 27 29 50 1 1 27 10 25 26 51 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 1.3005 -0.8809 1.9935 -1.5048 -2.1809 1.9401 4.5933 5.0395 -2.3603 4.3208 0.8248 -0.2349 1.0916 -0.8727 1.6471 0.2069 -0.642 -0.0938 0.8503 -0.812 3.143 2.7873 3.6744 -2.8379 4.4513 2.675 3.5315 -4.2501 1.6665 -4.8872 -4.882 -6.214 -6.2089 -6.8748 -1.9101 0.5757 -0.0685 -0.4137 1.0674 1.0894 -0.2821 -0.7518 3.6899 3.3381 3.6044 -2.3526 3.5046 3.0697 5.2808 3.3045 2.9072 5.166 2.163 1.0392 5.515 4.8833 -4.3823 -4.3901 0.1845 -6.7325 -6.7249 -7.9081 1.481 2.3512 0.782 4.4277 -0.2103 -0.7005 -0.1303 -2.9022 -2.215 -3.1965 -2.9503 1.1631 1.7323 2.514 2.4056 2.5695 3.3108 1.2191 3.7062 -0.1068 2.6456 0.0342 -0.9147 -1.3182 -1.8615 -1.4537 -2.5098 -1.3073 -2.0874 -2.5103 -0.0946 -2.5003 -0.0847 -1.2876 2.4609 3.5639 2.0542 0.3267 4.0979 4.4927 -0.9899 -0.1115 2.1125 3.7003 2.5351 4.1828 0.5963 -1.4858 -1.3312 -0.7738 -3.2582 -0.7464 -2.6624 -1.3203 -3.4916 -2.542 -3.4607 0.855 -3.3333 -3.4367 0.8594 -1.2798 -1.4566 -1.63 1.4428 -0.6373 0.4739 -0.3581 2.0884 1.1951 1.5911 -1.5892 -1.5347 0.2894 0.8572 0.7062 -0.4087 1.8224 -0.5858 -1.2221 -0.6693 0.8494 -0.3786 0.5222 1.3282 0.9137 0.4133 -1.3242 -0.6215 0.4554 -2.2774 0.2297 0.2703 -0.2005 -0.1598 -0.3951 1.0499 2.0874 2.7501 -1.7653 -1.671 0.0554 0.4822 1.9443 -1.1647 -0.6214 0.6085 -0.2309 -0.0488 2.0437 -0.0709 -1.9135 -0.1188 2.5765 -3.065 -2.7405 0.5847 -2.0373 0.3745 0.4591 -2.1582 -0.3845 -0.3086 -0.7295 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C0A600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 128.8307 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.51 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11828532 37 17895477051027832595 12293681 25 17983286037067808271 12422481 6 17917986149137607047 12788726 201 18116447963227095085 13631057 29 18264774264560180650 14068700 675 18187362078579777634 1454969 45 18340210778072835596 14725015 67 18337663110072350794 15324884 4 17841692047151865444 15420108 30 17622146285133522472 17492 54 18047783613108665484 1813 80 18409172099368016531 1979834 28 17989489632069954430 21223535 225 18266723699145590381 21285901 2 18412264999981330487 23559900 14 18264204880750485619 24893992 56 18114465575351642993 3103668 31 17970055648876363549 3380486 77 18113902658407754002 338550 245 18057882648869365079 4066623 53 18114452406259370533 427121 178 10735880568720007408 460360 51 18116170998736237521 463206 1 17916302917559140527 50009960 94 17753867692026172123 513532 50 17773890859481384982 563151 248 12462998858907941038 57527293 21 18120667833958843914 613672 6 18336275577843032170 6443956 14 18342181080976206715 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 635.14 11.65 4.93 1.68 19.35 2.34 0.09 -12.51 -1.29 -2.85 1.44 -1.54 -0.39 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1418.307 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 6 2 4 12 17 10 9 16 5 15 13 7 3 8 14 18 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.56 10 -0.68 11 -0.68 13 0.26 15 0.28 17 0.56 18 0.56 2 -0.56 20 0.28 22 0.56 23 0.28 24 0.63 25 0.28 26 0.28 27 0.28 28 0.09 29 0.28 3 -0.54 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.68 46 0.4 5 -0.43 52 0.4 55 0.4 56 0.4 57 0.15 58 0.15 59 0.4 6 -0.56 60 0.15 61 0.15 62 0.15 7 -0.68 8 -0.68 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 10 1 2 12 13 14 15 16 17 18 19 rings 6 28 30 31 32 33 34 rings 6 6 22 23 25 26 27 rings 34 11 11 0 0 0 0 0 1 1