27835644 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 8 8 8 8 7 7 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 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 -1 7 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 21 21 23 23 23 24 24 24 26 26 27 27 29 29 30 30 31 31 32 20 7 7 28 13 14 16 20 23 24 22 25 26 53 25 28 11 12 15 33 13 34 35 14 36 37 38 39 40 41 42 43 44 17 18 19 20 21 45 22 46 22 47 25 48 49 50 51 52 27 29 28 30 31 54 32 55 32 56 57 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 49 50 51 52 53 54 55 56 57 0.4417 1.8325 -0.1439 -4.9754 3.4987 0.1266 1.1017 -2.4872 -2.8891 4.8815 4.0003 4.3582 3.9234 4.2742 4.9189 2.8854 1.5025 3.6772 0.9113 0.648 3.0861 1.7031 -0.7249 0.3997 -2.1216 -3.789 -4.6832 -4.1969 -4.2205 -5.9948 -5.5302 -6.4143 5.9058 2.9869 4.3917 5.008 3.3604 4.902 3.2209 3.8037 5.2832 3.9195 5.5646 5.3119 4.757 -0.1693 3.7342 -0.4704 -0.5798 -0.5503 1.0172 0.9164 -1.8471 -3.5427 -6.6985 -5.8619 -7.4323 0.5565 -5.5664 -4.6669 1.5103 0.4852 0.9535 -4.568 1.0057 1.8184 3.0126 2.4439 2.532 0.9196 1.007 4.5376 -0.769 -0.9031 -1.8938 -2.1616 0.2525 -3.1525 -3.2863 2.1304 0.5543 1.6274 0.5186 0.6793 1.367 -0.1225 0.2062 -0.5961 -0.4321 2.6407 2.8592 2.7427 2.8933 2.9534 0.4813 0.57 0.7231 0.5767 4.9671 4.9408 4.8785 -1.809 -2.2409 -4.0065 2.6431 2.8201 0.3644 -0.3389 1.3781 0.8951 -0.2577 0.324 -1.094 -0.8026 1.5839 -0.5003 -0.178 -2.3929 0.1435 -0.698 -0.2916 0.7093 -1.4951 0.4345 1.5513 -0.9226 1.4813 -0.9867 0.4941 0.0372 0.1603 -0.1946 0.0513 0.4029 -0.3035 -0.1807 -0.5387 -2.0715 -0.4616 0.8415 -0.2257 -1.4552 2.0057 -0.1337 2.1002 1.0334 0.5692 1.471 2.5309 -1.7283 -1.1037 1.7135 2.2476 -1.9362 -0.9755 0.3651 -0.2931 1.4578 -0.2872 0.1506 -0.4831 0.3948 -1.3757 -2.5799 -2.163 -2.5739 1.4865 2.8447 -0.9527 3.0069 1.1123 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01A8BCFC00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.5141 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.038 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17902770184088488962 10165383 225 18337967795938474020 10169797 241 18187656751506037155 10815517 723 17622450858202205631 11181472 205 17844823495292418529 11488393 25 18263649459342367762 12422481 6 17822562906570095532 12596602 18 17632582669421323947 12730499 353 18410298029846350712 1361 2 18338802315803278137 13911987 19 18339091504457356544 14068700 686 18333168354025417797 14294032 229 17976540843234496976 14659021 117 16463043892833227562 146900 427 18202288021513980641 14790565 3 18267305528582929068 14863182 85 18261972802561518919 15183329 4 10303548211796969361 15419008 42 17823960274470175661 17349148 13 12757144641328056589 17909252 39 18190473665983366382 17913733 40 18411699923871573592 19315958 150 18411145732437585529 19319366 153 18201712972848293022 1979834 28 18261402164743491309 21033650 10 16082789002125639149 22149856 69 18263663843825937833 22393880 68 17386850504715552243 2260408 40 18047226062140320377 23559900 14 18118115875132574460 23572383 38 17968095288114867443 3178227 256 18340208497292701546 4015057 19 17832971755554109253 4403749 210 18048874392751774369 469060 322 18189604124675377319 5047190 48 18191595365407146058 5104073 3 18187926132255632305 57527306 92 16226913158699696198 6442390 28 18339928233343345546 6523845 18 18337401517100198460 6669772 16 18343027718167814118 6695519 79 18340774844174747553 9709674 26 17974286517578491535 9777508 108 17981320415689488384 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 610.16 13.43 5.45 1.7 14.37 7.84 -0.04 -9.4 2.96 -8.84 -0.81 1.79 -0.89 2.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1320.948 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 19 67 11 80 103 106 92 12 43 125 85 50 127 64 99 124 129 61 75 70 113 108 17 97 33 107 102 90 115 134 40 51 54 63 10 77 55 82 84 62 56 120 45 131 117 81 3 100 98 13 71 27 76 42 119 8 112 44 31 26 41 74 23 1 121 93 104 130 109 111 79 123 114 39 32 69 132 126 48 65 105 15 88 89 6 68 78 22 38 58 118 14 18 86 34 46 116 87 60 133 37 101 95 73 96 83 35 28 59 36 72 128 66 20 9 110 21 52 24 49 53 30 122 57 16 94 29 25 47 5 91 4 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.57 13 0.37 14 0.37 16 0.1 17 0.09 18 -0.15 19 -0.15 2 -0.52 20 0.54 21 -0.15 22 0.13 23 0.36 24 0.3 25 0.44 26 0.1 27 0.09 28 0.69 29 -0.15 3 -0.52 30 -0.15 31 -0.15 32 -0.15 4 -0.57 45 0.15 46 0.15 47 0.15 5 -0.84 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.66 7 0.91 8 -0.55 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 5 cation 1 8 donor 1 9 donor 6 16 17 18 19 21 22 rings 6 26 27 29 30 31 32 rings 6 5 10 11 12 13 14 rings 6 8 9 25 26 27 28 rings 32 0 0 0 0 0 0 0 1 3