68949807 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 8 8 8 8 7 7 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 20 21 22 22 24 24 25 25 26 27 11 14 12 35 13 37 16 39 11 18 19 19 20 18 27 21 43 44 23 27 23 46 47 12 15 13 28 14 29 16 30 17 31 32 33 34 21 22 20 36 23 24 25 38 26 40 26 41 42 45 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 11 1 5 12 15 1 1 12 2 11 13 28 1 1 13 3 12 14 29 1 1 14 1 13 16 30 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 -1.6103 -2.8197 -4.3289 -1.7064 0.0795 1.8749 0.8752 0.9912 3.1544 4.3794 -1.3289 -2.4129 -3.5486 -2.8058 -1.3967 -2.399 -0.3167 1.0045 0.6485 2.1102 0.8212 -0.4681 3.2144 1.8078 0.5186 1.6567 2.0055 -2.039 -4.2202 -3.3661 -2.3549 -1.3999 -3.2794 -1.7251 -3.559 0.1219 -5.0101 -1.3556 -1.4578 2.6998 0.3987 2.4244 1.832 0.2736 1.9921 4.427 5.1686 -0.292 -0.0967 0.2731 -2.5758 -0.4671 -0.8911 -1.2613 2.6206 -2.1194 -2.1387 0.003 -0.755 -0.9179 -1.0875 1.5312 -2.5284 2.2156 -1.018 -0.4117 -1.2736 2.7286 2.3314 -1.8462 3.3576 2.9603 3.4734 -1.8145 -1.7477 -1.7444 -0.6873 1.9008 1.8392 -3.1749 -2.9174 -0.6035 -0.0275 0.1452 1.9592 -3.5031 3.7617 3.0546 3.9637 2.9991 2.2685 -2.0468 -1.9354 -2.5543 0.8564 -2.515 -0.2872 2.4913 -0.9037 -2.1553 1.2494 -1.9026 1.0903 -0.9651 -0.5363 -1.3308 -0.3392 0.9739 -0.678 1.2546 0.1176 -0.0633 -2.1484 -0.8586 -0.5047 1.4993 -0.2352 0.2546 2.2589 1.6365 1.7407 -1.6121 -0.5893 1.8261 -0.2882 -1.7261 1.3219 0.485 -2.8919 -3.0112 0.3949 2.0033 2.6452 -0.2175 3.3342 2.2278 -2.3206 -2.5154 2.8002 -1.9544 -0.4894 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041C172F00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.4088 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.972 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17333651575425358617 1100329 8 18197229039982328921 11244481 83 18263915703995463314 11578080 2 18040709299244903229 12156800 1 15911674279606497960 12592029 89 17767103677498577191 12788726 201 18121221969832622250 13149001 5 18334566967291322027 133893 2 18196915872357012349 13681431 1 18342171193581676624 14181834 199 18127948984008866317 14787075 74 18116727398806795750 16945 1 18197759184642740036 1813 80 17988927742820052607 20510252 161 18047188549036061074 20567600 347 17691392436128169807 20600515 1 18337955567253432917 20691752 17 17822277016757375301 20775438 99 17832960000430047999 20905425 154 18341896332870816060 22956985 138 17972304390319795746 23419403 2 17976849758070816318 23557571 272 18056766425380869726 23559900 14 18042123318490257823 35225 105 17619066127466467344 5895379 119 16771018457483461505 6442390 28 16619288948799327841 81228 2 17910409293955858957 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 502.28 5.2 4.24 2.34 2.5 2.62 0 -3.21 0.31 -4.18 -1.81 0.16 -0.24 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1106.365 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 21 20 14 35 29 9 28 12 26 32 33 30 10 18 19 22 7 34 15 25 8 27 31 16 13 6 17 23 11 4 24 5 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.56 10 -0.9 11 0.54 12 0.28 13 0.28 14 0.28 15 0.14 16 0.28 17 -0.14 18 0.11 19 0.04 2 -0.68 20 0.23 21 0.1 22 -0.15 23 0.41 24 -0.15 25 -0.15 26 -0.15 27 0.47 3 -0.68 35 0.4 36 0.15 37 0.4 38 0.15 39 0.4 4 -0.68 40 0.15 41 0.15 42 0.15 43 0.4 44 0.4 45 0.15 46 0.4 47 0.4 5 0.05 6 -0.57 7 -0.57 8 -0.9 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 8 donor 3 5 6 19 cation 3 5 7 18 cation 3 7 9 27 cation 5 1 11 12 13 14 rings 5 5 6 18 19 20 rings 6 17 21 22 24 25 26 rings 6 7 9 18 20 23 27 rings 27 4 4 0 0 0 0 0 1 3