108058 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 65 66 67 68 69 70 71 72 73 74 75 8 8 8 8 8 8 8 8 8 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 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 1 1 1 1 1 1 2 2 3 4 4 5 6 6 7 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 23 24 25 25 26 26 27 27 27 28 30 30 30 32 32 33 34 34 35 36 36 36 37 38 38 38 39 39 39 13 17 15 33 24 29 38 29 31 39 31 35 37 33 11 13 16 19 12 20 40 14 23 24 15 41 15 18 42 43 17 22 21 44 26 27 29 45 46 47 31 48 49 25 50 51 25 30 52 53 54 28 32 55 28 56 57 58 59 60 61 62 63 34 35 36 37 64 65 66 67 68 69 70 71 72 73 74 75 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 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 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 10 11 13 16 19 1 1 11 10 12 20 40 1 1 12 11 14 23 24 1 1 13 1 10 15 41 1 1 14 12 15 18 42 1 1 15 2 13 14 43 1 1 17 1 16 21 44 1 1 18 14 27 26 29 2 1 25 21 32 22 55 2 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 65 66 67 68 69 70 71 72 73 74 75 -0.1845 -2.7744 -0.9341 -3.718 -5.307 3.0874 2.8649 5.129 -2.2671 0.4077 0.0282 -1.5159 -0.5497 -2.3393 -2.0278 1.6127 1.166 -3.8743 0.5127 0.9405 2.1663 2.8933 -1.989 -1.8 3.4504 -4.1387 -4.7443 -3.2086 -4.4026 3.7193 2.3895 4.3698 -2.5676 5.7741 4.0226 -2.7649 6.1907 -4.1177 4.5002 0.286 -0.3436 -1.9353 -2.3189 1.1887 1.1868 0.8855 -0.4589 0.7815 0.7423 1.7998 2.2984 -1.365 -1.9953 -2.9968 3.9542 -5.162 -4.4268 -4.739 -5.7944 -3.4545 4.6886 3.9249 3.2309 6.4088 3.0941 -2.6136 -3.784 -2.0362 7.1563 -3.9598 -5.1658 -3.4972 4.8754 4.9864 4.782 1.7119 1.8735 -3.2888 0.3123 1.1583 -2.9496 -1.399 0.5038 2.8358 -0.1312 -1.3879 -1.7358 1.0654 -0.4263 0.6895 0.5464 1.3656 -0.6702 -0.4066 -2.5845 2.5093 0.7775 -2.5013 -2.66 1.8914 -1.9432 -0.622 -2.8357 0.3799 0.2137 -2.2143 1.3707 2.9174 1.2605 0.8996 4.2123 0.7266 1.2561 -2.7214 -1.1417 1.8213 -0.0554 0.3416 0.8012 -1.2283 0.4743 -0.6415 -3.4408 -2.9278 3.3169 2.9538 -3.3778 -1.8796 -2.9106 2.6501 -2.1351 -1.3436 0.3657 -0.8472 -3.704 -0.1203 1.008 -0.5838 1.5327 0.7798 5.045 4.2655 4.2955 0.4591 2.2771 1.0989 1.0965 -2.099 -3.6983 -2.3091 0.2346 -0.7254 1.5329 2.3712 0.9235 -1.5101 0.1839 2.8619 -2.7634 -1.2311 -0.3552 -0.2848 -1.0143 0.0113 -1.0066 -0.6475 0.5139 0.2404 -2.7396 -0.7145 0.506 -0.9677 -1.5364 0.928 -0.097 1.0087 -1.0247 1.36 1.194 -2.0686 -0.5943 0.9389 -1.5802 0.8462 2.1796 -0.8517 2.0435 3.37 -1.5355 0.6865 -1.7827 0.9657 -2.0048 1.4506 -2.9877 -3.2776 -3.1788 -0.0551 -1.7344 -0.1435 1.4985 -1.7357 -2.4319 -1.4206 -0.7083 1.3292 -1.7802 -1.4978 -0.7967 1.96 -1.6965 -2.7961 -2.6229 0.0151 2.7175 -1.5445 -0.4604 -0.0415 2.4472 3.0096 3.6417 4.2558 -0.7191 -1.4464 -2.5073 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001A61A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 151.8257 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.388 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17038353533645245524 1100329 8 17759238492462116463 11578080 2 18198616636842015097 12422481 6 18335698351908065394 12633257 1 18335421321832232904 12788726 201 17822865284899649004 131258 38 15798816248508431099 13140716 1 18046908452759715821 13811026 1 18408036304679775111 14466204 15 18129942398611207856 14739800 52 17060333024718790002 14856354 85 18188207732075946670 15775530 1 18337105653592402684 20691752 17 18261127282900152671 21033648 144 18342458132062977271 21033648 29 18261394382426275029 22182313 1 18342172246444640118 23559900 14 18336279989248588486 350125 39 18117857498996351829 392239 28 18187924027293707091 4093350 32 16845301513898834551 460360 51 18115302263795415552 469060 322 17984682666080233175 508706 21 18333729087432088686 5104073 3 18271257057504264507 5171179 24 18122058702650803119 56638632 33 16379153427539067795 57527585 103 17752212940148569315 6004065 56 18265329685704256103 9981440 41 18042952204466303769 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 749.78 11.12 4 2.63 6.92 0.1 -0.83 -2.32 -6.59 -1.63 1.08 -0.03 -0.74 2.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1643.353 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 403.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.56 10 0.14 12 0.06 13 0.28 15 0.28 16 -0.28 17 0.42 18 0.2 2 -0.43 20 0.06 22 -0.28 24 0.49 25 0.32 26 -0.29 28 -0.14 29 0.66 3 -0.57 30 0.14 31 0.66 32 -0.18 33 0.66 34 -0.15 35 -0.01 36 0.06 37 -0.01 38 0.28 39 0.28 4 -0.43 5 -0.57 56 0.15 6 -0.43 60 0.15 64 0.15 65 0.15 69 0.15 7 -0.57 8 -0.28 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 3 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 10 13 16 17 rings 5 16 17 21 22 25 rings 5 8 32 34 35 37 rings 6 10 11 12 13 14 15 rings 6 12 14 18 24 26 28 rings 39 9 9 0 0 0 0 0 1 1