53377451 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 16 8 8 8 7 7 7 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 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 14 14 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 26 26 27 2 3 5 17 15 10 28 12 15 31 11 13 25 27 10 11 14 16 15 13 20 21 18 29 19 30 22 25 19 32 33 23 34 24 35 26 36 24 37 38 39 27 40 41 2 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 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 1.9431 1.1635 3.3383 -0.1321 1.102 -2.1952 -1.5311 0.6867 0.6848 1.5144 -0.6498 -3.132 -2.791 1.1075 -0.9554 2.7668 1.8619 2.3601 3.1897 -4.3867 -3.7326 2.8532 -5.3164 -4.9903 0.8089 2.7624 1.6692 0.0898 0.4699 3.4208 -2.4519 2.6882 4.163 -4.6486 -3.4914 3.7042 -6.2949 -5.7149 -0.003 3.523 1.5512 0.7019 1.459 0.4137 0.2586 -0.7513 0.6251 -1.3322 3.1397 -1.6315 -1.5051 -0.9914 0.2657 -0.7191 -2.3716 0.0317 -2.119 1.5821 -2.9857 -2.8593 0.8782 -1.0904 1.4353 0.4998 -0.484 2.4387 2.1398 2.9716 -0.7452 -2.4877 -2.0497 1.328 -3.5645 -3.3412 1.6436 -1.8539 0.7803 0.9703 -0.7788 2.593 2.0405 3.5421 -2.1606 -3.1222 -2.4318 2.4763 -1.7809 1.5221 -0.3717 0.8003 0.4769 -0.6371 0.5188 0.55 -0.3769 1.581 1.6012 -0.6473 -0.6271 1.5709 0.4568 0.5253 -1.3421 0.3369 -0.4414 -1.374 -0.3492 1.5323 1.7135 -1.9606 2.4536 -1.5119 2.209 2.4293 0.4472 1.2506 -2.0777 0.1763 -0.4679 -2.1276 -1.0525 2.2981 2.6288 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E79AB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.2443 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.873 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17031967922149681797 11370993 70 17840856688149103041 11578080 2 18044074788067713236 11582403 64 16984596623609024488 12422481 6 17609731471505412912 13134695 92 18335979762048829206 13294875 104 18337956800304562470 14181834 199 18412257320289745875 15163728 17 18046912850748464564 17349148 13 13623791887722686115 17980427 23 17416662718429987555 1813 80 18126838314014214299 20567600 347 18052242179455408091 20691752 17 18408046225357857689 20905425 154 18272931583653675752 22112679 90 17985005707608100266 23419403 2 17827887704023426444 23557571 272 16128095525362018515 23559900 14 16486983864472943117 238 59 18266759032543314391 35225 105 17326056651321432058 376196 1 17342087448823325320 474 4 18188766275012971261 513532 50 17846494842079132772 5262128 65 16915411928583957653 57527306 92 16398111400388639960 5845 1 17835532518029716982 5895379 119 17202775773946364889 7471813 234 18192993720980749082 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 521.96 7.52 3.43 2.38 12.03 0.35 0.94 -0.7 1.8 -4.3 -1.41 -1.39 0.67 -0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1144.102 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 102 116 69 74 84 44 48 65 33 109 42 94 106 95 3 108 97 73 83 20 113 43 114 36 66 93 41 4 112 107 45 100 30 98 115 49 19 89 27 101 96 58 10 99 72 16 118 91 90 62 15 75 13 103 71 22 117 28 105 82 61 63 39 9 78 79 76 18 11 110 81 68 57 92 51 25 29 77 17 111 80 70 67 21 50 40 26 64 104 12 86 54 52 46 23 2 85 47 24 60 14 34 5 7 37 56 35 55 59 6 38 8 53 31 32 87 88 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 1.45 10 0.2 11 0.36 12 0.12 13 0.18 14 -0.15 15 0.63 16 -0.15 17 -0.01 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 0.16 28 0.42 29 0.15 3 -0.65 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.76 6 -0.55 7 -0.63 8 -0.62 9 0.09 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 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 6 12 13 20 21 23 24 rings 6 6 7 11 12 13 15 rings 6 8 17 22 25 26 27 rings 6 9 10 14 16 18 19 rings 27 0 0 0 0 0 0 0 1 8