67927936 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 16 8 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 25 25 25 26 26 26 27 27 27 28 28 28 11 12 24 6 8 9 7 13 16 24 25 52 7 10 29 30 31 11 14 12 15 32 33 34 18 19 21 35 36 17 37 22 38 39 40 41 20 24 20 42 23 43 44 45 46 47 23 48 49 26 50 51 27 53 54 28 55 56 57 58 59 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 3 7 10 29 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 51 52 53 54 55 56 57 58 59 -2.618 2.7999 -1.9505 -0.0446 3.833 -1.5956 -0.2499 -0.891 -3.3289 -1.5764 -1.077 -3.7565 1.3803 0.3803 -4.3304 -0.7885 1.4211 -0.0248 -5.1247 1.2193 1.6149 -5.6886 -6.0862 2.7137 5.185 5.8691 5.9884 6.7269 -2.3509 0.5871 -0.1091 -1.411 -2.5105 -0.7957 1.8198 1.9264 0.5374 -4.1062 -1.8411 -0.812 -0.3668 -0.1671 -5.4563 1.9861 1.0999 1.301 2.6857 -6.4317 -7.1401 5.7364 5.1648 3.7283 5.3109 6.8689 6.5228 4.9942 6.2013 6.8016 7.7415 -2.391 -0.4942 0.1526 3.318 -1.8086 1.5239 1.8772 -0.777 -0.1535 1.6124 -1.9793 -1.294 3.6275 -0.5638 0.6409 3.8674 -1.4859 -2.9013 -1.5971 -2.6542 5.128 0.3325 -0.7859 -1.2242 -1.6242 -0.4215 -0.5543 0.6296 2.2192 1.6348 1.4315 2.652 1.2893 1.0201 3.1608 3.2438 0.1348 1.5398 3.5684 4.9616 3.5534 -3.8276 -2.4711 -3.4144 5.6387 5.576 5.3348 0.9717 -1.0283 -2.5436 -1.4994 -2.3461 0.4918 -0.3119 -1.4776 -0.6188 1.5671 0.5154 0.7071 1.4766 -2.0808 -0.1815 0.1744 -0.4739 -0.5699 0.0756 -0.0282 -0.0532 -2.0941 0.6826 0.655 0.3033 -0.6048 -0.6531 1.309 -0.464 0.8254 0.773 0.2547 0.3416 -0.5368 0.1799 -1.0776 -0.9503 -0.309 1.211 1.8155 -0.1915 -0.5623 1.0699 -2.3999 -2.5603 -2.5739 1.1941 -0.5681 -1.4138 -1.2171 1.3018 1.2783 2.2714 1.3786 1.3302 0.3669 -0.4794 1.2894 0.2349 -1.0048 0.2759 -0.7269 -2.0383 0.3798 -0.5501 -0.7458 1.4627 1.6675 1.6077 2.9015 1.4118 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C7F8000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.4368 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.626 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18195234521314662987 10670039 82 18266478525063173116 10930396 42 18191281932237968360 1100329 8 18338237179648166887 11646440 116 18338249210078429771 12035758 1 18411139177104493650 12166972 35 17894919507873144124 12236239 1 16732706055864252394 12293681 160 18189895310520279139 12516196 113 18413392020959280207 12788726 201 18191308173929243539 12838862 33 18041548175636353647 13140716 1 18191028009302595491 13402501 40 18411414029679165136 13540713 4 18044378460384695739 14040221 97 18042969977315710988 14790565 3 17186442344280851017 15131766 46 16558169615010525954 15230672 131 17688878953392210364 15927050 60 17765437934578495772 17980427 23 17560539334389910995 18393751 57 17988912414957706490 20642791 13 18200036122884470177 21344244 246 18053088817016481655 21703447 108 18126003763641605294 23402539 116 18259989270953992359 23557571 272 18267314140113631910 23558518 356 17760386395507736455 23559900 14 18410289233837347857 24771293 8 18131068259794681824 283562 15 18263933128862431563 3004659 81 17894642456734295454 3298306 158 17980492478638139629 373842 8 18340205297531744040 392239 28 18410579457219400480 469060 322 18189629249754478152 5171179 24 18050298255914680075 532947 4 18268152139893929845 59755656 215 18263089833820714742 6004065 56 18342452694655466263 7226269 152 18260553307291052338 7399639 24 17988363646632856286 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 559.26 12.86 4.79 1.45 9.36 7.3 -0.18 -5.23 2.39 1.81 1.59 0.98 0.06 1.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1157.992 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 34 32 10 16 33 11 21 7 31 6 29 18 28 17 22 30 24 5 23 12 8 25 27 13 9 14 3 26 20 19 4 15 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.2 11 0.1 12 0.1 13 0.27 14 -0.15 15 -0.15 16 0.27 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 22 -0.15 23 -0.15 24 0.54 25 0.3 3 -0.57 37 0.15 38 0.15 4 -0.81 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.73 52 0.37 6 0.37 7 0.27 8 0.1 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 28 hydrophobe 1 3 cation 1 4 cation 1 5 donor 6 1 3 8 9 11 12 rings 6 8 11 14 17 18 20 rings 6 9 12 15 19 22 23 rings 28 1 1 0 0 0 0 0 1 2