60327843 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 17 8 8 7 7 7 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 2 2 3 4 4 4 5 5 6 7 7 7 9 9 9 11 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 8 10 12 7 12 21 6 8 10 8 19 20 10 13 14 12 15 22 23 16 24 17 25 26 27 28 18 29 18 30 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 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 5.5412 -0.4851 -2.9684 -3.5157 -0.9029 0.4275 -2.7891 -1.3957 1.8122 0.6267 -4.3852 -3.5431 3.0001 1.7777 -4.4031 4.1533 2.9308 4.1187 -2.7504 -3.3462 -4.0134 -5.4078 -3.9844 3.0502 0.8713 -3.3921 -4.8161 -5.0167 5.0719 2.8896 -2.0813 0.7019 -1.4393 0.5427 2.7578 2.4714 1.4405 1.6973 0.4554 1.2621 -1.519 -0.8319 0.9466 -0.8201 -3.0286 0.1623 -1.6045 -1.1133 1.0235 2.3819 0.9471 -1.1302 -1.2585 1.9378 -1.2372 -3.4432 -3.3177 -3.4863 0.5578 -2.5966 0.0307 0.4885 1.0194 -0.0637 -0.2881 -0.5313 0.8046 0.3079 -0.0393 -0.0615 -0.9394 0.1199 -0.5809 0.5244 -0.7819 -0.5594 0.546 0.004 1.8164 0.8419 -0.8518 -0.8753 -1.9256 -1.0252 0.956 -0.8534 0.1902 -1.5639 -0.9853 0.9882 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039887A300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 22.8399 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18339926995855122831 11046707 91 18343582919245936793 11552529 35 18060136496764615763 11806522 49 18339361980117371176 12553582 1 18260265226896935233 13583140 156 15267060285637583675 14251732 16 18272083912503227810 14576447 43 18337954605307242414 14767858 380 18117575126582707092 15196674 1 18410013238542684962 15342816 4 18340777025923032140 15352361 1 18411417349541587951 15415430 10 18413106169057187583 15537594 2 18337971072338676459 15880784 105 18131914858210328842 18186145 218 15719404940025139712 18915474 69 18408605863870089366 19141452 34 18269278976167096073 200 152 18113622248735685408 20281475 54 18411704274599740616 20291156 8 18341330097667872071 20621476 21 17774173284305940126 20621476 51 18130500916206235583 20645477 70 17972592466702651585 20681677 274 18202558475789317376 20775438 99 17189788664970594023 20871999 31 18187076231394704173 21054139 6 18335423500092762918 21267235 1 18262813873095779867 21634736 98 18337112387837345662 221490 88 18116725203403020873 23379529 103 18271536290740272062 23402539 116 17968662610176028744 235170 7 16298381392213069159 23559900 14 18341320141522814720 23622692 118 18410289190645094678 27216 239 10015587229363683487 2871803 45 18187362125491738178 3004659 81 18114175328627524087 46194498 28 17170105091929258367 5104073 3 18131634490881428760 559249 180 18337671902486953593 6913067 236 17896307181684389540 7495541 125 18060414695562065856 76465 3 18412823598842639518 7970288 3 18341326798981041071 88748 71 18194401324104613847 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 345.62 10.67 3.06 0.87 1.95 0.24 -0.01 9.73 1.26 -2.17 0.45 -0.33 0.13 -1.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 719.481 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 11 46 9 17 14 38 49 28 50 45 7 23 33 34 18 31 30 29 40 19 37 36 39 2 15 43 22 13 51 3 10 47 5 48 8 25 35 24 42 32 27 6 21 26 20 4 16 12 41 44 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.18 10 0.43 11 0.06 12 0.57 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 0.18 2 -0.28 21 0.37 24 0.15 25 0.15 29 0.15 3 -0.57 30 0.15 4 -0.73 5 -0.34 6 -0.34 7 0.48 8 0.3 9 0.05 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 5 1 15 hydrophobe 1 3 acceptor 1 4 donor 5 2 5 6 8 10 rings 6 9 13 14 16 17 18 rings 18 0 0 0 0 0 0 0 1 2