40622541 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 16 8 8 8 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 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 5 5 6 6 6 7 7 7 9 10 10 10 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 25 25 26 26 27 27 28 28 29 8 12 11 15 24 48 24 8 13 8 9 10 9 11 14 30 24 31 32 16 13 18 19 20 33 17 34 35 21 36 25 26 22 37 23 38 21 39 40 23 41 42 27 43 28 44 29 45 29 46 47 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 6 8 10 9 7 30 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 -3.1478 1.3816 1.3586 1.3347 -1.6959 -0.5203 -0.0222 -1.6659 0.2436 -0.0398 0.5531 -3.9283 -2.9871 -0.8653 2.7124 0.2855 3.6266 -5.2766 -3.4128 -1.1331 -0.5576 -5.6715 -4.7534 0.9494 4.2421 3.8609 5.0921 4.7108 5.3264 1.1219 0.4591 -0.8759 -1.3221 3.0536 2.7396 0.7181 -5.999 -2.7038 -1.7901 -0.768 -6.7105 -5.079 4.0642 3.3853 5.5702 4.8926 5.9875 1.9921 -1.2018 1.3203 -3.8776 -2.3444 -0.4321 -0.6795 1.7748 -0.7255 0.4511 -1.9843 2.159 -1.0076 -0.5892 2.6528 1.7753 3.421 0.5889 -1.2108 -0.3671 3.9151 4.2992 -0.9839 -0.5675 -2.7139 0.0927 -0.0176 -1.0102 -1.1204 -1.6166 0.3933 -1.7593 -2.6571 2.3689 2.4425 2.3475 3.732 -1.5358 -0.0414 4.5985 5.281 -1.1353 -0.3959 0.5545 0.3583 -1.3976 -1.5933 -2.4757 -4.362 1.4944 -0.6191 1.9626 0.2894 -0.4936 1.6118 1.2776 0.7854 1.8569 2.2782 0.0665 -0.0308 -0.9761 1.9587 -0.8532 -0.4637 -0.945 -0.3665 -2.3037 1.4286 0.2174 -1.6873 -2.6449 1.3901 0.2042 -2.1788 0.1194 -2.2638 -1.1147 2.4949 3.2287 2.4935 2.9038 -0.0498 -1.7886 -1.4107 0.3759 -3.0596 1.9585 -0.1963 -1.9682 -3.6672 1.1718 -3.0808 1.0143 -3.2244 -1.1808 1.3913 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 026BD9CD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.589 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.803 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18261391178486277464 10930396 42 18050249800858343856 11115154 58 18130495380652500729 11445158 3 16738103592704510021 11513181 2 17980488854329800766 11578080 2 11027164259320813327 11720765 8 18271518823039986397 12035759 4 18262800640380934984 12156800 1 17484776256789935557 12422481 6 17411666494870625713 12788726 201 18054503613218426225 13004483 165 17989488532547615100 13149001 5 18048320234295318418 133893 2 17097496380483287978 13782708 43 17897455114915970403 13911987 19 18188507855442395718 14114206 34 18046381628298610604 14251757 17 17677611024178582836 14429115 67 17561372785478174020 15163728 17 15936410018086562811 15420108 30 17476943254329143496 15775530 1 17326056646678396634 1813 80 17917713534430377877 21987440 362 16810617424028451636 23536364 44 18335698308916441301 2637199 183 15213289850697438205 3027735 51 18263652766408688770 3298306 158 17822285812059697834 3729539 64 18113621166140728578 463206 1 18340484572794154583 513532 50 17913738830292937797 6004065 56 18126839624036748568 613672 6 18342182206331601782 6438754 60 18411415115968449607 6669772 16 18049427429825204752 70251023 43 18202285784152173078 7399639 24 16607453307542592089 9925002 15 17687166609278887608 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.07 10.33 4.28 2.61 0.67 4.45 -0.36 -7.77 -8.9 0.63 2.25 -0.95 -1.16 -0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1253.073 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 316.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 31 43 30 67 32 47 68 28 50 15 91 59 25 55 76 72 39 18 90 70 52 37 12 53 57 62 9 2 71 27 36 19 54 17 86 89 63 87 16 20 58 80 85 77 29 11 26 4 13 41 46 83 61 21 23 69 60 22 73 65 88 74 75 42 79 66 82 10 56 14 48 45 38 6 51 5 44 84 34 64 7 8 33 81 78 3 40 49 24 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.08 10 0.2 11 0.08 12 0.04 13 0.23 14 -0.15 15 0.42 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.66 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.15 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.5 5 -0.57 6 -0.09 7 0.03 8 0.33 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 24 anion 5 1 5 8 12 13 rings 6 12 13 18 19 22 23 rings 6 17 25 26 27 28 29 rings 6 7 11 14 16 20 21 rings 29 0 0 0 1 1 0 0 1 1