60571693 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 9 8 8 8 8 7 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 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 20 20 21 21 23 23 23 24 24 24 25 25 25 22 10 17 23 18 24 19 25 7 10 12 8 26 27 9 28 29 15 16 11 13 14 30 31 32 18 33 17 34 20 35 21 36 19 19 22 37 22 38 39 40 41 42 43 44 45 46 47 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 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 46 47 -5.6248 2.3962 1.7264 3.1193 2.7345 0.1931 -0.8465 -1.6688 -2.7275 1.4898 1.8117 -0.2002 2.3174 1.6154 -4.0042 -2.4298 1.9248 2.627 2.4305 -4.9831 -3.4087 -4.6854 1.2063 3.2899 1.6965 -0.4012 -1.4965 -1.03 -2.1507 -0.4832 0.6233 -1.0502 2.4478 1.2312 -4.2475 -1.4383 -5.977 -3.1769 1.8971 0.202 1.1102 2.3333 4.0285 3.6894 2.0891 1.3757 0.8437 2.1969 -3.3548 1.7313 1.3314 2.8876 -2.9905 -2.0385 -1.5547 -0.5504 -2.5792 -1.1612 -4.3926 -0.582 -0.3804 -0.9852 0.8122 0.9796 0.7779 1.5586 -0.0573 1.7402 1.3055 1.0614 0.4632 3.7814 -1.1827 -2.5215 -1.1195 -2.4114 -4.6728 -5.0323 -4.5337 -1.2404 -0.889 -2.0444 1.163 -0.3953 2.8011 0.2953 0.6649 1.8097 0.0555 -0.3193 1.0695 4.8011 3.569 3.7086 0.8043 -0.5167 -2.3912 2.1738 -0.0848 0.1745 0.5598 -0.6321 -0.2478 -0.1849 -0.158 0.1867 1.0058 -1.2971 0.1085 -0.2487 -1.2724 1.0305 -0.1086 0.4637 0.1064 0.4626 -3.5379 3.2925 0.3111 1.0765 1.3006 -1.4069 -1.1217 1.2053 -0.1409 -0.4863 1.8585 -2.1752 0.1151 -0.5224 0.7417 0.1064 -3.9062 -3.3528 -4.3316 3.6368 3.0877 4.1122 0.2722 1.3359 -0.3713 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039C402D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.3659 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.457 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17168431566217017676 10764073 3 17915157071929358866 11582403 64 16700309027587969346 11640471 11 17607807510713362236 11725454 13 16843588616896689954 12633257 1 18263060241184276048 12925494 130 18052824642421786353 138480 1 18194686955970759267 13965767 371 18114172090243418676 15420108 30 18128792236693176610 17980427 26 17773003459625882262 21427221 339 17971452230131827680 21756936 100 17555149704733015520 22749437 52 18334852836098269119 23419403 2 17836336295716368174 23558518 356 18339630252486693335 23559900 14 18264212409749417299 3797600 57 16666021955375816267 474 4 18409445882443571379 484985 159 13990515096899400208 49207404 50 18261407658523608475 6287921 2 18335709334113379231 6443956 14 18193563254981566911 7808743 9 18050854617245623480 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 478.76 8.14 4.37 2.24 12.73 2.64 -0.57 -5.31 3.62 -1.5 -0.01 -3.21 -1.27 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1006.552 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 3 120 129 61 82 109 73 10 27 133 101 72 30 122 56 38 60 79 63 96 131 69 68 35 37 91 93 58 127 117 78 94 87 113 31 121 132 22 103 46 102 75 39 52 114 89 24 15 54 45 99 116 34 74 21 47 53 23 12 71 29 76 26 88 59 130 2 81 97 80 85 118 5 48 86 70 100 92 67 7 42 55 11 4 14 66 104 108 65 107 57 49 51 41 123 126 16 136 33 44 110 62 124 106 95 105 19 98 13 83 6 115 28 40 64 17 135 32 77 20 9 128 112 50 119 134 18 125 36 111 43 8 25 84 90 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.19 10 0.54 11 0.09 12 0.3 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 0.19 23 0.28 24 0.28 25 0.28 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 -0.36 6 -0.66 7 0.3 8 0.14 9 -0.14 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 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 11 13 14 17 18 19 rings 6 9 15 16 20 21 22 rings 25 0 0 0 0 0 0 0 1 1