26869841 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 13 16 23 17 9 10 13 14 17 42 8 9 11 27 8 10 12 28 29 30 31 32 33 34 35 36 37 38 39 40 14 15 16 41 19 18 21 22 20 43 23 44 24 45 25 46 47 26 48 26 49 50 2 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 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 6 8 9 11 27 1 1 7 8 12 10 28 2 1 14 5 13 15 16 41 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 1.2007 -3.0501 0.8166 2.1245 -0.9096 2.6858 4.2305 4.1434 2.018 3.5022 2.6208 5.6856 1.0706 -0.303 -0.8416 -2.1894 -0.3105 -1.1371 -2.7647 -4.0625 -0.5217 -2.5286 -4.1874 -1.2979 -3.3049 -2.6896 2.1457 3.7351 4.5863 4.7341 2.5078 0.9747 3.5192 3.9963 3.1449 1.5816 3.0796 6.2309 6.1976 5.746 -0.255 -1.8351 -2.3127 -4.8128 0.561 -3.0489 -4.9789 -0.819 -4.3885 -3.294 1.1258 1.7141 -1.3674 1.1663 0.0398 -0.0123 -0.1102 -0.1277 1.2189 1.1151 0.0492 -0.1378 1.1712 1.2282 2.4422 2.7127 -1.1945 -2.3809 3.9414 3.6809 -3.5779 -2.2975 2.3117 -4.6917 -3.4111 -4.6083 -0.91 -1.0146 -1.0549 0.7011 2.1433 1.275 1.0852 2.0447 0.93 0.0967 -0.8402 0.7456 -1.026 -0.1627 3.3248 0.0896 4.9085 4.4008 -3.6608 -1.3968 1.6423 -5.6236 -3.349 -5.4758 2.4843 -0.3196 1.1148 0.3505 0.4429 -1.7389 0.2762 -1.2596 -1.1143 0.8459 -3.2627 0.7368 1.2596 0.7212 0.5311 0.0102 0.6573 0.3141 -0.217 -0.7181 -0.0519 0.3596 -0.7618 -0.3725 0.0391 -0.327 -1.4101 0.6544 -1.644 -1.672 -1.4444 -1.4339 1.9405 0.5378 -3.6489 -3.6046 -3.707 0.3875 0.3523 1.8299 0.7807 0.0295 -0.0459 -1.011 -0.0977 0.6715 -1.0659 -0.6583 0.0818 -0.5751 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 019A005100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.0726 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.525 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10721379 63 17261035420394940669 108634 29 18272370866929813038 11488393 25 17758982328307638275 11582403 64 16839324564516953920 11828532 37 17829598819406727399 121448 382 18271521984014090161 12160290 23 18121250716043219696 12293681 25 17774738471588539078 12788726 201 18044954586300521790 12977781 61 17988371377880087222 13052359 8 18410289190207264353 13681431 1 17258518054067905049 138480 1 16970259640633377131 13899415 180 17909256224091638158 14004458 79 18264778837871662556 14863182 85 17835225758342781561 15664445 248 17257385556938665901 15775530 1 17770760596964212840 1813 80 17907314495305169243 18681886 176 18260259716238675145 20567600 347 18194964037285662149 20602899 9 18270684156027033969 21033650 10 18116172102495716902 21285901 2 18057622046979746487 21344244 181 18057897857210903567 21781051 124 18044402485766689329 21857420 4 17905873023050300037 23419403 2 17416957512258649608 23559900 14 16900742506845688427 23598288 3 18114474434587176130 25223398 141 18261111868257486625 26353 1 17689746441577984869 38695281 34 18120367653503117257 4017518 198 18124312697784016846 4409770 3 18409725179787369523 59025328 239 16980365745651673799 6669772 16 18127687119847612806 7164475 11 18191306177027802972 7399639 24 17552905644023019408 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 507.5 8.16 6.23 1.73 6.69 4.81 0.98 -2.77 1.4 -11.79 0.69 2.12 -0.44 0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1080.782 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 81 90 47 40 62 77 69 91 75 107 39 84 113 25 57 72 38 27 114 109 59 80 108 94 15 35 103 36 58 18 93 83 60 33 78 29 37 104 34 5 54 42 11 66 22 82 106 46 55 97 87 96 110 105 101 14 64 13 85 31 89 10 79 73 61 53 99 92 88 16 8 71 56 111 28 65 32 20 98 102 76 70 44 67 19 48 74 112 95 52 100 30 26 51 68 23 45 4 86 50 6 41 9 17 63 24 43 7 21 49 3 12 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 0.3 13 0.62 14 0.12 15 -0.11 16 0.09 17 0.54 18 0.09 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 -0.15 25 -0.15 26 -0.15 3 -0.57 4 -0.66 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.54 50 0.15 9 0.3 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 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 5 2 16 19 20 23 rings 6 18 21 22 24 25 26 rings 6 4 6 7 8 9 10 rings 26 2 2 0 1 1 0 0 1 2