3086576 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 8 8 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 15 15 16 16 17 18 18 18 19 19 19 7 31 14 9 11 14 6 13 26 12 14 29 7 8 20 10 21 9 22 23 24 25 11 15 12 16 18 19 27 17 28 17 30 32 33 34 35 36 37 38 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 6 4 7 8 20 1 1 7 1 6 10 21 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 0.4319 -1.7398 -0.7536 2.2551 -2.8911 1.8108 0.6858 1.4726 0.5899 -0.6464 -1.2214 -2.5384 3.443 -1.7895 -1.4509 -3.3265 -2.761 4.5719 3.8576 2.6118 1.0595 0.9883 2.3965 1.0442 0.5134 2.4505 3.2566 -1.0609 -3.7869 -4.3375 1.2571 -3.3353 5.525 4.6952 4.4396 3.0501 4.7318 4.1156 2.1312 -3.386 -1.2136 0.3423 -1.4546 0.655 1.6964 -0.6003 -1.6103 1.3215 0.0605 -0.1123 -0.496 -2.177 2.3791 0.9115 2.1788 0.2106 -0.8366 1.1644 2.578 -0.3115 -1.1064 -1.9719 -2.4999 1.2068 -1.4605 3.3963 -1.8413 0.7432 2.5081 3.0258 -0.2978 1.2489 0.1979 -1.3536 -1.4968 0.0633 1.9717 0.3707 0.4149 -0.716 -0.3197 0.6424 0.6304 1.4538 0.742 0.0434 0.0302 -0.4261 -0.6882 0.1886 -0.4495 -0.907 -0.9224 0.0568 -2.1161 1.1915 0.0906 2.3956 1.7602 -0.1869 1.3809 -1.2205 -0.2057 -0.4518 -0.5904 -1.2581 2.3217 -1.2872 -0.1329 -0.2726 1.1429 -2.6465 -2.1205 -2.686 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F18F000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.8608 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.88 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 15399429283630646059 10967382 1 17833808505530260835 11127187 94 18341065042103149494 11582403 64 16330394678230856768 11640471 11 17385730158027233462 12173636 292 18190453857584012085 12714826 92 18336282217982952906 12824470 246 14260766396162748325 13140716 1 18120079835281463651 14115302 16 18335422361272451180 14790565 3 18266747883183832201 15475509 35 13971672985720971277 16752209 62 18334842906038993615 16945 1 18335971017658879921 17357779 13 18197203957325451327 18186145 218 18339651036122731580 20600515 1 17983544478467694352 20645476 183 17968374555024571061 20645477 70 16462193536838102479 20871999 31 18411700980306785029 22182313 1 18049141552786635703 22802520 49 18269273641347865184 2334 1 17759228983820981739 23402539 116 18408594869323569364 23419403 2 17630879598444438392 23526113 38 17988635281696741608 23557571 272 18342460370046470826 23559900 14 18341890767615982536 2748010 2 17977087278568562643 458136 41 17905333931650918953 474 4 16226056556983364996 81228 2 18119515786016841787 84936 31 16915653916090064152 9709674 26 18342460348508396198 9981440 41 16811252066198320252 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 364.33 6.2 2.8 1.38 5.28 1.2 0.07 -0.22 3.14 -2.52 -0.44 1.12 -0.24 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 781.251 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 199.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.68 10 -0.14 11 0.12 12 0.12 13 0.27 14 0.69 15 -0.15 16 -0.15 17 -0.15 2 -0.57 26 0.36 28 0.15 29 0.37 3 -0.48 30 0.15 31 0.4 32 0.15 4 -0.9 5 -0.55 6 0.27 7 0.42 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 4 cation 1 4 donor 1 5 donor 3 13 18 19 hydrophobe 5 3 5 11 12 14 rings 6 10 11 12 15 16 17 rings 7 3 6 7 8 9 10 11 rings 19 2 2 0 0 0 0 0 1 2