69097421 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 8 8 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 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 9 13 14 15 4 5 22 23 6 24 25 7 8 10 26 27 9 28 11 29 12 30 31 32 12 33 34 14 35 36 37 38 16 39 40 17 18 19 41 20 42 21 43 21 44 45 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 -0.5032 2.1027 -3.8765 -3.3604 -3.3551 -3.8664 -2.1553 -4.0731 -1.6734 -3.3245 -3.5911 -2.3912 0.2659 1.7372 3.4705 3.7962 4.2497 3.6454 4.5525 3.9482 4.4018 -4.9739 -3.5834 -3.6793 -2.2628 -4.9621 -3.5631 -1.59 -5.009 -3.6344 -3.7003 -2.2307 -4.1536 -2.0667 -0.0308 0.1275 1.9153 2.3413 4.1083 3.6664 4.3691 3.2907 4.905 3.8303 4.6373 2.3769 1.6779 -1.177 -2.3345 0.1514 -3.6792 0.6554 0.8774 1.8851 -4.8366 2.1072 2.6111 3.2089 3.0363 1.4526 0.0077 -0.4062 -0.9215 -1.7495 -2.2647 -2.6787 -1.1643 -1.3226 -2.2001 -2.3336 -3.6995 -3.8113 0.0934 0.4952 -4.752 -5.7878 -4.864 2.6751 3.5852 4.2535 2.9216 3.2932 3.6885 2.0914 1.7129 0.308 -0.6116 -2.0719 -2.9885 -3.7246 -0.7899 -0.0368 -0.7301 0.1274 -0.2453 -0.3947 -0.7475 0.7051 -0.2993 0.4289 1.1534 0.6512 0.0776 -0.2472 -0.3479 -0.1074 1.1451 -1.1366 1.3683 -0.9135 0.3391 -0.7258 -1.7778 1.1687 0.1313 -0.3693 -1.4399 -1.487 1.1039 1.4754 0.0391 0.3953 1.8888 1.0049 -0.0657 1.128 -1.2979 0.3931 0.2758 -1.3957 1.9554 -2.116 2.3437 -1.7146 0.5129 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041E57CD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.8106 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.376 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 18188779331687476554 12596599 1 18272099244666237920 12633257 1 18339647724217338068 12969540 37 18120930869823996053 12990986 174 18409443661855834466 14428016 347 17913755378623348559 14429380 30 18334853961412011914 14508693 111 18260819432529641922 14863182 85 17471574803054588029 15003188 105 18046623688202202790 15250474 111 18409730698546142172 15352361 1 18410570669742796796 15537594 2 18262535709871462356 17492 89 18340490078952640950 1813 80 17822868480456005700 20621476 51 18411975862619491743 20775530 9 18194120943916808623 21054139 6 18191033502845725628 21315759 227 18264477567422502182 23379529 103 18196660605677157558 235170 7 13912905085163342192 3246872 21 17548695643785545390 325973 47 18265052624894733258 463206 1 18335140851956964882 5309563 4 17835527398376166927 556388 4 18121215647714329597 56633871 153 18340773624488320355 6433294 58 17977665642796086542 6823239 73 17916608474226933388 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.43 11.68 5.69 1.09 5.96 4.28 -0.13 8.9 -1.51 -4.8 -0.39 0.52 0.14 -1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 863.467 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 242.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 17 29 38 48 34 67 68 51 33 7 49 65 53 19 12 50 4 16 46 23 44 27 3 11 20 37 26 61 22 35 52 10 40 18 41 30 64 14 21 24 15 8 66 45 62 60 9 13 36 6 47 54 42 56 58 57 43 59 28 2 25 63 39 32 55 31 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.36 11 -0.15 12 -0.15 13 0.28 14 0.28 15 0.42 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 -0.15 28 0.15 29 0.15 3 0.14 33 0.15 34 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.14 7 -0.15 8 -0.15 9 0.08 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 5 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 6 16 17 18 19 20 21 rings 6 5 7 8 9 11 12 rings 21 0 0 0 0 0 0 0 1 1