4133692 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 58 59 60 61 62 63 64 16 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 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 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 31 32 32 33 15 5 7 11 6 10 15 15 23 49 6 9 34 35 8 36 37 12 14 13 40 16 38 39 13 41 17 20 42 19 43 21 22 18 44 19 24 45 46 47 48 26 50 27 51 25 28 52 53 54 30 31 29 55 29 56 32 57 58 33 59 60 61 62 33 63 64 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 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 58 59 60 61 62 63 64 -3.1142 1.936 -1.4601 -1.9786 0.8752 -0.056 2.3235 3.2709 0.8407 -1.9883 2.6038 3.0934 1.9436 4.3239 -2.1481 -2.7852 3.9833 5.0435 5.2138 1.9645 -4.1517 -2.1486 -1.8791 5.9953 -1.3115 -4.8922 -2.8893 -2.361 -4.261 -1.2229 -0.7886 -2.2722 -1.7032 0.1904 0.0578 1.4191 2.8417 -2.6169 -1.1649 0.1245 3.4804 2.2262 4.5183 3.855 6.0411 1.9416 2.0688 1.0081 -2.0498 -4.6578 -1.0818 5.4877 6.4345 6.8032 -5.9603 -2.3978 -2.8481 -4.8375 -0.7838 -0.0651 -1.6102 -0.272 -2.6554 -1.6364 1.0723 2.1318 0.928 -1.0824 1.5492 0.6356 1.9796 0.8246 1.9338 2.1159 2.9055 -0.0775 2.8012 0.6801 0.2781 1.7641 -1.1412 -1.2942 -0.3836 0.0654 1.5357 1.6697 -2.1044 -2.4312 -3.3247 1.2087 1.3425 -1.8481 1.112 -4.3177 -3.6116 -2.8412 -4.0758 -0.38 0.6478 1.9467 2.9006 2.7048 2.7884 1.6324 3.477 3.2968 1.3773 -1.8538 -0.4875 1.0694 -0.6316 -0.1555 -1.415 1.6096 1.85 -3.3166 -2.719 -2.1517 1.0293 1.2674 -0.9214 0.8571 -5.286 -2.8482 -3.6449 -4.5768 -2.6563 -4.8497 -3.1142 -0.7837 -0.9487 -2.1406 -1.399 -0.6557 0.6015 0.7831 -2.7053 -0.2795 -1.6968 1.8246 -2.9012 -0.1117 -1.9755 0.9433 1.9739 1.0804 0.0376 2.7921 0.8311 2.1754 -1.1635 1.2398 -1.489 1.9671 3.3113 0.1097 3.207 -0.5134 -2.8592 1.0852 0.7737 -0.9815 0.4261 1.2101 0.9004 -0.9547 -0.0071 -3.4553 -1.4213 -3.8193 -0.9171 2.7853 -0.6596 3.2283 3.6316 2.3109 -3.0989 -0.1268 2.2712 1.6375 0.2786 1.9234 1.8861 4.2769 0.373 4.0914 -0.7391 -3.1649 -3.5821 -2.903 2.0845 1.5328 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003F133C00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.0547 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 17025744699638278973 10764073 3 17169280234981324741 10928967 22 17968086500612202658 11070050 100 17341297776721079081 11421498 54 17618233144613924810 12156800 1 17914923004342699395 12160290 23 17987530371601192533 12633257 1 18130497549162605304 12788726 201 17839481208045851079 14020679 6 17346313765667306706 14468879 13 15697997440031831001 14675020 138 18054820337608791113 15448158 6 16226338023001182393 17974551 9 17560786724527350290 20554085 129 17702963417948606897 345986 75 17836939167222254139 35225 105 17915478274820469659 469060 322 17822559560727645771 9981440 41 15123499268649663620 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 668.03 9.65 4.8 3.85 10.17 5.53 0.08 0.18 -6.83 -1.53 2.43 -2.85 -1.4 -3.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1430.999 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 374.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 5 107 62 19 42 100 119 64 108 90 53 60 103 132 18 55 58 128 46 10 82 51 59 57 135 72 11 106 70 31 92 124 69 117 47 71 118 12 105 9 127 35 81 85 125 126 75 73 112 110 95 67 68 50 20 134 120 24 121 116 4 86 56 65 49 13 130 133 84 129 123 88 7 15 25 83 66 34 102 33 54 48 2 101 114 8 113 27 44 16 104 28 80 94 131 43 36 89 111 40 74 122 61 98 22 77 63 1 91 45 115 93 26 29 87 76 14 37 21 39 32 41 97 99 6 109 38 79 30 23 96 3 78 17 52 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 49 1 -0.38 10 0.44 11 -0.3 12 -0.14 13 -0.15 14 -0.15 15 0.5 16 -0.14 17 -0.15 18 -0.14 19 -0.15 2 0.05 20 0.14 21 -0.15 22 -0.15 23 0.12 24 0.14 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.66 30 -0.15 31 0.14 32 -0.15 33 -0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.37 5 -0.33 50 0.15 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.48 63 0.15 64 0.15 7 0.4 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 2 cation 1 4 donor 5 2 5 9 11 13 rings 6 16 21 22 26 27 29 rings 6 23 25 28 30 32 33 rings 6 8 12 14 17 18 19 rings 33 0 0 0 0 0 0 0 1 2