2782 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 17 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 5 6 9 10 11 12 10 13 7 24 25 8 26 27 8 28 29 30 31 10 32 33 13 15 14 34 35 16 19 20 17 36 18 37 18 38 39 21 40 22 41 23 42 23 43 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 2 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 37 38 39 40 41 42 43 5.6431 -2.942 -0.1146 -1.5959 -3.5701 -3.3738 -4.9745 -4.8462 -1.4929 -1.0828 0.0184 0.6443 -0.9169 1.8976 0.8509 -1.0428 0.7122 -0.2172 1.8635 3.0713 3.0253 4.233 4.21 -3.0656 -3.6073 -2.8427 -3.2351 -5.3621 -5.6664 -5.1695 -5.4721 -1.0971 -1.0788 0.8974 0.019 1.5641 -1.762 1.3377 -0.3024 0.9615 3.1123 2.9939 5.1498 -2.3962 -1.441 0.561 1.0847 -0.894 -2.8374 -1.4772 -2.7525 -1.308 0.1385 1.9122 -0.2417 2.2148 -0.7823 2.8665 3.5434 4.1838 4.5183 -2.012 -0.0441 -2.5128 -0.5449 -1.7793 -1.233 0.1999 -3.4581 -3.2757 -1.6823 -0.784 -3.6347 -2.6768 -1.8998 -1.729 0.3888 -1.0344 2.6209 3.8134 4.962 5.551 -2.6112 0.911 -3.4781 0.0363 1.1027 0.4257 -0.4939 1.0784 -0.7767 0.4779 -0.7236 0.1038 0.4052 0.3517 -0.3012 -1.4264 0.6847 -0.7925 -0.8868 1.1245 -0.437 0.5506 -0.1491 -0.86 0.4383 -0.2727 0.3765 -1.691 -0.7838 -0.2552 1.4711 -1.7266 -0.2307 -0.4579 1.0008 -0.4206 1.3301 -2.2881 -1.8463 -1.664 1.8911 -0.8673 0.879 -0.1057 -1.3727 0.937 -0.3311 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000ADE00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.0461 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.56 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18341887541810719710 10074138 170 18123180217290100369 1100329 8 18339368470388143985 11045515 52 18260546710400393685 11265709 11 18411143528106726539 11552529 35 18120650232956472490 12160290 23 17829357707851285725 12166972 35 17894633677288593670 12516196 113 18411415145991516318 12549972 3 17751648878077420659 12553582 1 18267047044560963523 12730499 353 17618514615765634211 12788726 201 18336554824031915490 13004483 165 18339633469179113066 13134695 92 18340762766773878287 13140716 1 18413109433396181256 138480 1 14951529770228466360 13955234 65 17907583884575763899 14178342 30 18120652423384836850 14844126 61 18191026694583485674 15042514 8 18267029345111064889 15230672 131 17181939281904662548 15842332 3 17897751781228286894 15927050 60 17332529476495676332 16992727 255 17972867069843271485 17980427 23 17775574143507313569 1813 80 18130797784260988135 18222031 100 18130511928148753318 20600515 1 18201729461149023839 20832881 197 18334013917464365043 21120745 212 18340503174772078684 21250096 35 18409166636265230615 21304303 172 18271808969607512105 21304303 282 17688565192406850549 21421861 104 18053130542322750713 21452121 199 18341332292153625745 21650355 55 18338237055167689082 21731228 192 17474114194089065424 21796203 349 17975730407990029826 22956985 138 18048586320684133146 23366157 5 18047763877512588309 23419403 2 18117815880314958421 23557571 272 18270396071185097598 23558518 356 17975985267096396510 23559900 14 18265041613098992523 255183 313 17911531891587084081 257057 1 18410299107318795477 3091708 16 8921038779104511945 3187 122 18266998649259785064 3298306 158 17618791691867431349 3886686 26 17254803423281183354 4058900 60 17544494392929209837 463206 1 18335139846977744291 5924683 9 18193550074223204026 613672 6 18413671305418858903 6443956 14 18338516472765718897 7471813 234 18272366533634917335 77188 2 18410853291170008629 81228 2 18126868009528264329 9981440 41 17256529617423143144 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 460.26 8.83 5.57 1.1 2.33 6.99 -0.05 -13.35 0.92 -1.65 1.2 0.19 0.2 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 998.159 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 21 4 24 20 6 22 3 23 19 25 14 1 13 5 26 18 9 17 10 15 16 11 12 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 0.01 11 -0.15 12 0.4 13 0.23 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 0.18 3 0.05 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 0.27 6 0.27 9 0.45 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 6 1 2 cation 3 3 4 10 cation 5 2 5 6 7 8 rings 5 3 4 10 11 13 rings 6 11 13 15 16 17 18 rings 6 14 19 20 21 22 23 rings 23 0 0 0 0 0 0 0 1 1