10154 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 8 8 8 8 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 17 19 19 20 20 21 23 23 23 24 24 24 15 23 18 38 21 24 22 42 6 10 17 7 8 25 9 11 13 26 27 12 16 12 28 29 14 15 30 31 14 19 20 18 18 32 33 34 35 22 36 21 37 22 39 40 41 43 44 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 6 5 8 7 25 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 0.5478 -1.8576 4.4242 4.46 -2.8601 -1.5911 -1.654 -0.3979 -2.9006 -3.9916 -0.4485 -4.1809 0.8852 0.8502 -0.5417 -2.953 -2.8471 -1.7789 2.1016 2.065 3.2712 3.2903 0.9502 5.1573 -1.3952 -0.5762 -0.258 -3.8357 -4.9225 -4.9274 -4.5694 -3.9179 -2.6244 -2.1216 -3.8183 2.1189 2.1145 -2.7932 1.0771 1.9107 0.2207 5.1759 4.5655 5.4438 6.0656 2.8277 4.0147 0.4095 -2.2252 -2.318 -1.6726 -0.1422 -2.1469 0.5138 -1.7314 0.6051 -0.272 -1.4578 -0.1064 2.0086 1.9109 -3.7681 2.6537 -2.1544 0.4954 -0.2092 -1.531 3.2016 1.0942 -1.9343 -1.9414 -3.2276 -1.812 -2.2642 0.1824 -0.2207 2.4124 -4.0258 -4.2659 -4.2061 -3.1891 1.5005 4.2803 2.3227 3.7198 3.8842 -1.6563 1.9211 0.4091 1.5029 0.0141 0.0886 0.8081 -0.0651 -0.274 0.1524 0.1067 -0.708 0.1151 0.462 0.1216 0.0585 -0.3003 0.1058 0.1168 0.1081 -0.053 0.1122 -0.3685 0.4803 0.4266 -0.0031 -1.2998 -0.2051 1.2039 -1.772 -0.5972 1.5465 0.2299 0.721 -0.9667 0.092 0.9886 -0.7027 -0.3121 -0.703 0.8843 0.0825 -1.9402 -1.2283 -1.7462 0.2663 -0.6106 -1.0093 0.246 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000027AA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.306 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.758 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18124854808719278562 10411042 1 18123187076332259471 10498660 4 18410013217516215588 10616163 171 18412546530834813822 10670039 82 18335995237797354532 10906281 52 18342188743519629189 10967382 1 17762900265925577907 1100329 8 18337392772467467123 11578080 2 17314203675139503388 12035759 4 18119553130335909996 12173636 292 18194680358996120421 12403259 226 18343013359438060978 12553582 1 18338811120765822615 12633257 1 17981888532282682720 12788726 201 18334289877096029882 13140716 1 18196374934242767337 138480 1 15745006669040779809 14081887 123 18341599421881363944 14223421 5 18341610387070091714 14787075 74 18042404819104896882 14790565 3 17328591029892848217 15042514 8 18265333893675544698 15196674 1 18412262796473209946 15927050 60 16683450447431828884 16087824 20 18411417303256731741 16945 1 18410864260969877469 17357779 13 18339905070468778093 17492 89 18409166572041428306 1813 80 17676490561636494214 19591789 44 18051133592646189923 20028762 73 16038318626790470638 20510252 161 18271242708028512697 20642791 178 18117848917245752549 20905425 154 18052831526430844045 21267235 1 18410864277812610770 2334 1 17907299102389799781 23402539 116 18269545062307484407 23557571 272 18271815605437297822 23558518 356 18261962847085640032 23559900 14 17983010043092339566 238 59 16097670676958945517 2748010 2 18050859814519665197 335352 9 17979355261623951030 34934 24 18410005542246614395 350125 39 18412826855361740882 5104073 3 18341329990241137906 81228 2 18335430019198795651 9709674 26 18199468753631254166 9925002 15 17339263937591505558 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.45 7.85 4.39 0.76 5.81 1.67 -0.09 -2.83 0.86 -2.34 -0.7 0.18 0.15 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1028.165 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 250.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.36 10 0.27 12 0.14 13 -0.14 15 0.08 16 -0.15 17 0.27 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.08 23 0.28 24 0.28 3 -0.36 32 0.15 36 0.15 37 0.15 38 0.45 4 -0.53 42 0.45 5 -0.81 6 0.41 7 -0.14 8 0.14 9 -0.14 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 9 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 cation 6 13 14 19 20 21 22 rings 6 5 6 7 9 10 12 rings 6 6 7 8 11 13 14 rings 6 7 9 11 15 16 18 rings 24 1 1 0 0 0 0 0 1 104