56589033 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 17 17 8 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 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 15 16 16 17 17 18 18 18 19 19 20 21 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 30 31 29 30 6 12 13 10 13 15 8 21 14 20 42 9 11 32 12 13 33 11 14 34 35 36 18 37 16 17 38 39 17 19 40 41 43 44 45 20 23 22 46 47 48 24 26 25 49 25 50 51 27 28 30 52 29 53 31 31 54 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 8 6 11 9 32 2 1 9 8 13 12 33 2 1 10 5 11 14 34 1 1 12 3 18 9 37 2 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 -3.4282 -6.7321 4.5177 5.0972 2.8105 3.6272 -0.8051 3.26 4.4228 1.6784 1.9746 4.8989 4.1412 0.4247 2.5125 0.288 1.4474 6.4054 -1.0706 -1.7343 4.4318 -3.1016 -1.8078 -3.8103 -3.1754 -3.7513 -4.8043 -3.3257 -3.9533 -5.4319 -5.0065 3.0846 5.1957 1.5664 2.0604 1.1499 4.4031 2.1676 3.4206 1.1409 1.8681 -1.0012 6.9363 6.6965 6.748 4.6951 5.36 3.8571 -1.3269 -4.8743 -3.7471 -5.1375 -2.512 -5.4961 3.9508 1.5754 2.2149 -1.6043 -1.2532 2.7444 -0.3608 1.6002 0.6402 -0.294 0.9798 0.8759 -0.8357 -0.9554 -2.6903 -2.2656 -3.1928 0.7418 -2.4697 -1.2587 3.736 -1.0922 -3.5655 -2.1929 -3.4113 0.1738 0.2539 1.3172 2.5405 1.4772 2.6205 1.8985 0.9488 -0.0638 0.7545 1.6974 0.1994 -2.8074 -3.2918 -4.2085 -3.2266 0.5952 1.4543 0.974 -0.269 4.5554 3.3232 4.1754 -4.5221 -2.1136 -4.2532 -0.6335 1.2616 3.5746 -1.4613 2.0846 -1.2602 0.9178 0.7543 -0.2227 0.3014 0.6165 0.5112 0.8532 0.0714 -0.914 0.7717 0.3705 0.942 -0.0374 -0.044 -1.0775 -0.4007 -0.1791 0.4854 -0.4273 -0.8927 -0.9168 -1.1466 -0.1848 0.7264 -0.861 -0.6263 0.9612 0.2848 1.6583 1.2285 1.9209 -1.0008 0.1724 -1.621 1.9774 0.8323 0.2275 -1.0562 0.5638 -0.4366 -2.1077 -0.8395 -0.1923 0.8949 1.3078 -1.0761 -1.1315 -1.528 1.2615 -1.5818 0.4678 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035F7AE900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.555 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.046 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18272941497102644993 10670039 82 18338232777564982828 12107183 9 18338788997447498482 12390115 104 18202572774246933851 12422481 6 17968931968728270204 12925494 130 18048028580853855669 12978246 48 18338230441045193137 13540713 5 18340751698670517099 13583140 156 17242718802564608307 13617811 41 17834093613859796151 13944108 23 17255955672348442053 1454969 45 18413106178870910183 14790565 3 18411419509751732883 14840074 17 18187652427096202013 14950920 106 17095514046653964321 15001296 14 18337105773609361232 15021287 119 17822280263525635146 15081414 286 18125721180072007338 151778 21 18338230470861498441 15183329 4 18410290333259363454 15297060 5 18131074826910258946 15320467 1 18410286999790917381 16992727 255 18335153024912757396 18393751 57 18336837399395739875 19611394 137 17897742074839841499 21120745 212 18054787553965593135 22393880 68 18343020042876554844 23559900 14 17917147183275055630 24771293 8 18339058460249950202 24771750 20 18128832862314219655 249057 3 18269836424330974462 338550 245 18334293137435415652 3552219 110 17700428141994023723 469060 322 17975144450418517123 50677037 204 18044935924726520380 5081480 168 17270897038820460607 508180 173 18341343275181730072 5104073 3 18261666073441125218 5252454 2 18343016688502159993 6058803 2 18268128993952058282 6608658 132 18052526970025669439 6700243 42 17482024484155139255 7808743 9 18411980282314763267 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 615.02 14.61 4.98 1.29 1.34 0.18 0.1 11.64 2.09 -1.61 -1.44 -0.94 0.41 -1.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1356.833 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334.9 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.01.18 1 6 5 3 7 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 10 0.48 12 0.28 13 0.57 14 -0.33 15 0.3 16 -0.18 17 0.18 2 -0.18 20 -0.15 21 0.27 23 -0.15 24 -0.15 25 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.18 30 0.18 31 -0.15 4 -0.57 42 0.27 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.64 7 0.03 8 0.27 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 acceptor 1 7 cation 1 7 donor 5 3 6 8 9 12 rings 5 7 14 16 19 20 rings 6 19 20 22 23 24 25 rings 6 26 27 28 29 30 31 rings 6 5 10 14 15 16 17 rings 6 5 8 9 10 11 13 rings 31 4 4 0 0 0 0 0 1 2