67195899 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 63 64 65 66 67 17 17 8 8 8 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 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 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 18 18 19 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 31 31 32 32 33 34 35 36 33 34 11 45 13 47 20 9 12 14 14 19 17 20 25 10 13 37 11 38 39 12 40 41 42 43 44 15 16 46 17 21 19 20 22 23 24 48 26 27 28 29 49 50 51 52 53 54 55 56 57 30 31 32 58 34 59 33 60 35 61 62 63 64 35 65 36 36 66 67 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 9 6 10 13 37 1 1 11 3 12 10 40 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 57 58 59 60 61 62 63 64 65 66 67 -6.5076 -4.8014 6.3772 5.0004 -0.6738 4.617 2.9492 -0.7472 5.7611 6.9838 6.4492 5.0365 5.8411 3.2849 2.3711 1.0262 0.6417 -2.8081 1.6328 -1.318 0.0509 -3.7823 -3.1845 -2.9204 -1.4811 -0.5511 -0.2827 -3.8427 -4.6068 -1.4868 -0.2187 -1.2184 -5.4916 -4.7276 -1.8205 -5.5519 5.712 7.8092 7.3298 7.0657 5.0543 4.3832 5.5276 6.8597 5.9954 2.672 5.0711 1.4017 -2.6005 -4.2447 -2.9918 -2.1074 -2.9071 -3.8605 -2.0136 -0.7734 -2.1692 0.1874 -3.1905 -4.5922 -1.9657 -0.7774 -0.476 0.8448 -1.4758 -2.549 -6.2413 0.0167 2.0806 0.6049 -2.3421 -2.2068 0.1839 -1.4725 -1.2201 -0.7107 0.173 1.184 1.4629 -1.2089 -0.1641 0.865 0.5295 -0.8057 -2.3876 -1.7599 -1.9307 1.5891 -1.2132 -3.0544 -3.5105 -0.8759 2.1962 1.9989 -0.2172 -1.1411 3.2134 1.783 3.0162 -0.073 0.8509 3.6234 0.923 -1.5464 -0.4267 0.6966 2.0855 2.2307 1.7793 -0.4434 -1.5291 1.2714 1.9067 -2.6406 -2.8202 -3.9695 -3.3359 -2.4112 -4.2364 -3.2195 -4.0631 -1.7163 -0.5856 -0.0536 1.5512 -0.2506 -1.9018 3.6981 2.3693 0.7329 1.9377 3.3377 4.4153 1.7565 2.2778 -2.4078 -2.374 1.8192 -1.649 0.0126 0.0644 0.4482 0.2413 -0.076 -1.076 -0.5692 1.6808 0.1207 0.2819 0.3922 0.3389 -0.5427 0.1751 -0.627 0.5614 -0.3795 -1.897 0.5165 1.6734 -0.5405 1.8523 -1.3541 0.7433 -0.3517 -1.9385 2.0411 0.8916 -1.2059 0.9392 -0.083 -0.4685 -0.4725 0.8239 -1.1343 0.2126 -1.3904 2.3985 1.9242 -2.9702 0.3416 2.7419 0.1366 -2.0583 -1.9244 -2.7631 0.3878 1.5623 0.3857 2.0908 2.4559 1.4751 2.7248 -2.223 1.5163 -1.1982 -2.6768 -2.1066 -2.1475 3.0461 1.0863 0.033 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040153FB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 154.9 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18408886227346965095 10290309 65 18335984160570782511 10906281 52 18272100369932163371 11135926 11 18272369746065298054 11505856 67 17559421105280147488 12156800 1 16331943770714879085 12788726 201 18342453703808926050 13726171 33 17896315823269774589 13782708 43 13768189576971535504 13911987 19 18341322307008543837 14068700 675 18341047514632329780 14294032 229 18198359385222631480 14840074 17 18340216244701131219 14856354 85 18343022233030548503 14955137 171 18125450949441016675 15183329 4 18343299283932513334 15274700 242 18263083210890467225 15276724 80 18410576193018381708 15328829 1 18114759191372841612 18603816 31 15697997405882733020 19958102 18 18270683052573535414 21304303 64 17241052122977178868 21792964 463 17313402106047484220 21796203 349 18122941787030051209 21814621 53 16878500133585979730 23559900 14 17346034588698656762 25147074 1 18261957350271364762 2818148 4 17754468064587766055 350125 39 18411980269904959568 469060 322 17168719526620764109 504579 68 18114194021406397486 6009941 240 17095520661272578755 7226269 152 18412541003032445475 7237137 82 18409166623643702868 77296 10 17604425172575802112 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 712.05 15.52 3.75 2.06 18.24 0.39 -0.17 -1.22 -0.51 -3.09 0.04 -1.32 0.5 -1.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1520.047 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 398.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 71 16 37 51 45 18 56 73 67 74 95 97 22 68 89 43 44 29 13 66 90 83 36 4 98 75 94 21 53 41 38 63 70 35 48 78 76 91 80 96 99 27 57 28 65 24 34 86 10 40 69 79 61 23 20 30 32 15 11 39 14 88 55 26 46 59 87 92 58 2 17 77 47 19 85 49 50 72 9 62 8 60 84 7 54 42 93 64 31 52 33 82 12 6 5 81 3 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.18 11 0.28 12 0.37 13 0.28 14 0.41 15 -0.15 17 0.12 18 0.2 19 0.16 2 -0.18 20 0.57 22 -0.14 25 0.3 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.14 32 -0.15 33 0.18 34 0.18 35 -0.15 36 -0.15 4 -0.68 45 0.4 46 0.15 47 0.4 48 0.15 5 -0.57 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 65 0.15 66 0.15 67 0.15 7 -0.62 8 -0.48 9 0.37 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 11 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 3 18 23 24 hydrophobe 3 6 7 14 cation 5 6 9 10 11 12 rings 6 21 26 27 30 32 35 rings 6 22 28 29 33 34 36 rings 6 7 14 15 16 17 19 rings 36 2 2 0 0 0 0 0 1 1