68648023 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 8 8 8 8 8 8 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 2 2 3 3 4 5 6 7 7 7 8 8 8 9 10 11 11 12 12 14 14 14 15 16 17 18 18 18 19 19 19 20 20 20 9 15 10 16 13 17 15 16 17 8 9 10 14 21 22 11 12 13 23 13 24 25 26 27 18 19 20 28 29 30 31 32 33 34 35 36 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 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 -0.0167 1.9953 -2.5374 -0.7279 2.6636 -3.2062 1.0171 2.2979 -0.0867 0.9265 -1.2813 -0.2681 -1.372 2.5122 -0.3735 2.8294 -3.4149 -0.2643 3.9706 -4.6634 3.1452 2.3393 -2.1418 -0.3394 1.705 3.4519 2.5676 -0.9519 -0.5333 0.7649 3.5862 4.6218 4.5528 -5.1603 -5.3444 -4.4135 2.4417 -1.5282 -1.59 3.012 -2.1182 -0.9653 0.4733 1.2158 1.1268 -0.8733 0.4337 -1.5664 -0.9128 1.5971 3.3284 -2.1354 -1.5423 4.7441 -2.8266 -2.3144 0.6138 2.1235 0.942 -2.6161 2.2337 2.1484 0.7149 4.9031 5.4264 4.9513 -3.6119 -3.2833 -2.0987 -1.8802 -2.2589 -3.3626 -1.0346 0.7511 -0.7173 1.1214 -1.4133 1.4372 -0.136 0.073 -0.6836 0.2163 -0.8789 0.021 -0.5265 1.5341 -0.0063 -0.2009 0.3784 -0.49 0.4845 0.0703 -0.2754 -0.5403 -1.307 0.2952 1.9075 1.6422 2.1798 -1.3241 0.3213 -0.7933 1.1398 -0.266 1.0551 -0.8007 0.9243 -0.1109 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04177C5700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.6659 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18409445869068676071 11680986 33 18266721533368781220 12532896 13 17331392074117866758 12788726 201 18046084677963855515 13052359 8 17761208813209683034 13134695 92 18409445929656680351 13140716 1 18337664218315720363 13955234 65 18048887587176248347 14178342 30 17910383223510186346 14790565 3 17976548526108446573 14955137 171 18048600610050525496 16945 1 18120646096327661199 1813 80 18270977777124031567 20559304 39 18194689391549382605 20600515 1 17676479583853085858 20645476 183 17398681103664423278 20739085 24 18341066180380570803 20871998 22 18335134323538271727 21041028 32 18410858737383621331 21524375 3 17258496072514980917 22182313 1 18263060210934609534 2255824 54 17906453582032095405 2334 1 18409157840113595159 23526113 38 18046312401951923247 23558518 356 18189057482622970984 2748010 2 18337091411206594239 3091708 16 9426283042422158543 3380486 145 18051939740632406582 3759504 43 17471576525446736724 4175511 71 18339098041861219827 474 4 17764307636682910665 5845 1 7993133604743063479 59755656 520 16825025746679046197 6442390 28 16823078498738340915 7364860 26 18123193664890699863 81228 2 18119798115106514343 9925002 15 17899722088574364164 9981440 41 16691535904124961032 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 376.37 5.77 5.05 1.13 4.77 5.81 -0.15 -7.32 -1.3 -2.15 0.3 -0.15 0.14 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 778.142 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 211.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 74 78 59 69 87 68 55 84 83 45 82 27 54 60 46 56 40 64 77 70 44 16 53 85 32 37 79 86 61 42 17 63 52 80 29 81 10 66 12 75 43 49 28 31 62 65 9 20 34 41 2 71 88 48 14 36 22 33 15 67 38 30 8 21 35 72 19 76 23 11 57 73 58 6 51 5 24 50 39 7 13 25 18 47 26 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.23 10 0.08 11 -0.15 12 -0.15 13 0.08 15 0.66 16 0.66 17 0.66 18 0.06 19 0.06 2 -0.23 20 0.06 23 0.15 24 0.15 3 -0.23 4 -0.57 5 -0.57 6 -0.57 7 -0.14 8 0.14 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 14 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 7 9 10 11 12 13 rings 20 0 0 0 0 0 0 0 1 1