848023 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 16 8 7 7 7 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 10 10 11 12 12 12 14 14 14 15 15 15 17 17 17 18 18 19 19 20 20 21 21 22 9 12 13 16 9 10 5 13 16 23 8 11 15 9 23 11 17 24 13 25 26 16 18 19 27 28 29 30 31 32 20 33 21 34 22 35 22 36 37 1 1 1 1 1 2 1 2 2 3 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 -2.6979 0.6529 -2.311 0.6716 1.792 -2.5025 -2.0777 -2.3016 -2.4105 -2.0932 -1.9703 -1.2137 0.0366 2.6344 -1.947 1.7346 -1.9833 2.3641 3.7758 3.2353 4.647 4.3766 -2.4126 -1.795 -1.1897 -1.3285 -2.8627 -1.0976 -1.7755 -1.0008 -2.104 -2.7601 1.4845 4.0065 3.0247 5.5358 5.0548 2 1.0826 -0.4848 3.1671 2.5129 1.2227 -1.6284 -0.2625 0.2605 -1.8084 -2.4231 2.4422 2.2945 0.1902 -2.2792 1.3068 -2.6303 -1.0203 0.3219 -2.099 -0.7569 -1.9673 0.5587 -3.492 1.8436 3.4863 -2.1435 -1.8602 -3.358 -3.11 -2.0102 -3.4013 -1.1615 1.2558 -3.0418 -0.6546 -2.8072 0.6829 0.9633 1.517 0.1515 -0.3256 -3.0064 -1.023 -0.8904 0.391 1.3485 0.1129 1.6538 0.8986 0.0167 -2.3627 0.1746 2.5893 0.6549 -0.7741 0.5025 -0.9268 -0.2883 -2.0601 0.0408 2.5705 1.9632 -2.9478 -2.9125 -2.277 2.6416 3.4836 2.6057 1.2779 -1.2808 0.9989 -1.5425 -0.4071 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000CF09700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.1141 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 18192740907085494867 107951 10 18046082462097964347 11582403 64 13179962834532499579 11725454 13 13036140185374740395 12156800 1 16604147797437378715 12553582 1 18340485556826312168 12788726 201 17985838021036977936 128993 33 11458974313459699814 15840311 113 10882498186381983239 16752209 62 18052239714128368656 18927931 339 18271535204524534790 18981168 100 11819540481529262320 19777482 4 17345739915181943613 20291156 8 18342746238474097002 20465049 17 18049693301729620349 21315764 21 16808112629123574542 21634736 98 18339372928579553588 21731516 1 17986960854062312009 23598288 3 17986137225401166585 23728640 28 17917433060317956889 238 59 17545854471389644126 3027735 51 17415546624012629375 3493558 16 13010504663868158335 6287921 2 17390251538482112636 6438718 38 17915190017926764288 70251023 43 18197488743574773599 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 451.39 7 3.63 2.24 8.93 0.76 -0.82 -2.94 -1.54 -1.04 0.98 -2.73 -0.85 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 965.146 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 20 73 15 88 10 86 24 62 7 23 91 94 45 66 97 68 65 32 11 82 58 93 44 17 83 61 96 19 72 69 16 36 89 9 85 14 90 18 26 54 22 37 3 87 71 8 12 50 59 77 80 42 92 74 4 13 21 2 70 34 56 43 75 78 28 5 30 55 84 39 53 76 60 81 31 33 79 6 27 35 67 41 51 95 52 46 64 57 25 38 48 47 63 40 49 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.33 10 0.17 11 -0.15 12 0.41 13 0.3 14 0.05 15 0.14 16 0.43 17 0.14 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 0.48 24 0.15 3 -0.62 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.34 5 -0.34 6 -0.56 7 -0.14 8 0.07 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 6 acceptor 5 2 4 5 13 16 rings 6 14 18 19 20 21 22 rings 6 3 7 8 9 10 11 rings 23 0 0 0 0 0 0 0 1 1