4113701 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 8 8 8 8 7 7 7 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 3 -1 7 1 1 2 2 3 4 5 5 5 6 6 7 8 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 22 23 23 24 25 25 25 13 21 25 7 7 6 8 13 10 28 22 9 11 26 10 27 12 14 15 16 17 20 18 29 19 30 22 31 23 32 21 33 21 34 35 36 37 24 24 38 39 40 41 42 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 8 5 9 11 26 3 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 -2.9358 -5.2382 5.8922 3.8762 -1.0078 0.3185 4.6823 -1.2338 0.1435 0.9829 -2.3031 2.3939 -1.8407 -3.4347 -2.1582 2.8697 3.2855 -4.4205 -3.1441 -1.3519 -4.2753 4.2107 4.6265 5.0891 -5.0268 -1.4994 0.3855 0.6214 -3.5618 -1.288 2.1771 2.9538 -5.2997 -2.9688 -2.1306 -1.1276 -0.4602 5.3107 6.1402 -4.9956 -4.1401 -5.8889 3.3021 -2.703 -2.484 -3.1362 2.069 2.0153 -2.24 1.0191 0.3992 1.0111 0.0256 0.6989 3.1085 -0.1369 -0.7297 -0.6123 1.7085 -1.0542 -1.6467 4.028 -1.8091 -0.9081 1.4127 0.1043 -3.4421 1.5236 -0.4175 2.3395 0.4446 -0.6165 -1.3993 2.7383 -1.176 -2.1991 4.7584 3.4548 4.5657 2.2015 -0.0888 -2.7852 -4.0812 -4.1048 0.237 -0.4154 -0.1187 0.4552 0.0447 -0.3413 0.1069 1.0629 1.1817 0.3266 0.668 0.0693 -0.2947 1.4676 -0.4962 0.2083 -0.3191 1.1035 -0.8603 -1.3861 -0.0605 -0.0363 -0.5636 -0.4223 -1.6173 2.0001 1.8463 -1.2499 2.3767 -1.137 0.4993 -0.43 1.7304 -1.7771 -1.6248 -2.29 -1.0525 -0.8625 -0.6209 -2.4933 -1.5461 -1.7453 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003EC52500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.8212 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 16602645615731538362 10622 236 18189884332458225298 11045515 52 18115023121250204205 11405975 8 18266463101303330464 11552529 35 18272375234817231121 11578080 2 18058997454269255073 11796584 16 17917723395580194491 11809386 21 18115866309171609370 12422481 6 17986693505544443211 12553582 1 18335698416047582345 12596602 18 17203055191633851346 12633257 1 16773806930191841859 12643181 29 17762622785881214046 13004483 165 18411410743823435773 13009979 54 17914633884698475473 13167823 11 18337678525178727162 13690498 29 18192733167253766630 13911987 19 17609795445106850140 14347332 77 18335699412532865666 14576447 43 18340771550150861570 15042514 8 18336271128799939945 15250474 111 18411418376096930426 15342816 4 18128829705496529188 15361156 5 18115609057794220612 15537594 2 18270694158995225218 17492 89 18410293567407095546 17539 30 18335130969606988437 17857418 61 18342176682708415970 1813 80 18268445683744592933 18393751 57 17621859308499521560 20028762 73 18272651238713014534 21307412 95 17550677612906321550 21478907 32 18410009940340279841 21703447 108 18337375124452343840 22393880 68 18339091372256752228 22950370 63 18339928224553132843 23559900 14 18194960743794936400 23598288 3 18200870682279725620 23622692 118 18410007715758048206 2838139 119 12757421812647212574 314194 84 18267593579106967579 34797466 226 16226614120805502823 38695281 34 17543910105488532733 44062 13 18192998115027406158 46194498 28 17388246008256791703 463206 1 18191869143729057546 513202 73 18262248716130542379 633830 44 16951426333937749904 70251023 43 18336543927662761217 7164475 11 18334858312044882756 7399639 24 18198047261538644480 7970288 3 18268146646610308879 9709674 26 18187660089333195216 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 476.07 12.32 4.41 1.16 5.71 1.5 -0.02 -12.75 -1.85 -2.16 -1.78 -1.34 -0.04 -1.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1030.62 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 14 23 21 12 25 4 8 11 3 22 17 9 5 19 20 24 15 7 6 10 2 13 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.57 10 0.07 11 -0.14 12 0.03 13 0.57 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.06 21 0.08 22 0.13 23 -0.15 24 -0.15 25 0.28 27 0.15 28 0.4 29 0.15 3 -0.52 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.52 5 -0.34 6 -0.52 7 0.91 8 0.58 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 6 donor 5 5 6 8 9 10 rings 6 11 14 15 18 19 21 rings 6 12 16 17 22 23 24 rings 25 1 0 1 0 0 0 0 1 1