6356140 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 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 13 13 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 29 29 29 11 12 14 28 29 9 10 15 11 12 19 8 9 11 30 10 12 31 13 32 14 33 16 18 20 17 34 17 21 35 22 36 24 25 37 38 39 23 40 23 41 42 26 43 27 44 28 45 28 46 47 48 49 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 7 8 9 11 30 1 1 8 7 12 10 31 2 1 9 5 7 13 32 1 1 10 5 8 14 33 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 44 45 46 47 48 49 -0.3796 -1.5429 -0.0157 -6.7441 2.4183 -1.3672 0.9538 0.5919 2.0521 1.3205 -0.3374 -0.9113 3.2655 0.505 3.6938 4.567 4.7575 3.1135 -2.7466 0.3561 5.6788 4.2292 5.508 -3.2267 -3.6137 -4.5695 -4.9565 -5.4345 -7.1654 1.2517 0.9285 1.6497 1.6879 3.7853 5.7518 2.1258 -0.1314 -0.2607 1.3401 6.6853 4.0989 6.3736 -2.5933 -3.2732 -4.8762 -5.624 -6.6561 -7.0595 -8.233 -1.815 2.127 1.8691 -0.863 1.3357 0.0759 -0.2522 1.1546 -0.0822 2.1307 -0.7919 1.2082 -0.9886 2.6363 1.788 -0.4594 0.9841 -2.369 -0.1653 4.1288 -1.3095 -3.2059 -2.6778 -1.4734 0.9077 -1.7078 0.6735 -0.6344 -2.2243 -0.8867 1.2814 -0.2521 2.9814 2.8663 1.378 -2.8086 4.5215 4.3681 4.5867 -0.9169 -4.2733 -3.333 -2.3333 1.9382 -2.7475 1.5133 -2.7613 -2.7295 -2.2199 0.4116 -1.7743 1.5679 0.5844 0.1262 -0.6055 -0.8324 -1.3157 0.2317 -0.3908 -0.2602 -1.2684 0.1029 0.7596 0.3643 0.275 0.4777 -0.0896 -0.2997 0.8793 0.2315 -0.1365 0.0231 -0.2159 -0.0862 0.0802 0.21 0.2933 0.6561 -1.675 -2.3517 1.2399 -0.9774 0.4208 0.651 -0.196 -0.0164 1.7499 1.0071 0.3552 -0.2901 -0.0112 -0.4106 -0.1054 0.1218 0.3834 1.4635 -0.3099 0.899 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0060FCAC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.5498 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.231 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18411147913959555902 10411042 1 18339644430563231026 11421498 54 14201664339276870853 11456790 92 18271822211787992545 117089 54 17840033936226145910 12107183 9 18198070183889425057 12166972 35 18336270110802584665 12422481 6 16916226542388700868 12516196 113 18413107251500008362 12623949 98 18341622481551032430 12788726 201 17703801292863753736 13140716 1 18269554931810202836 13402501 40 18334576819587869202 13533116 47 18342177799214978355 13540713 4 18189878869201393276 13544653 18 18408328769707253530 13685833 64 18334860515347268211 13782708 43 18113333089915146587 13911852 28 18340482283750412143 14341114 176 18412266159822901947 14400156 413 18337941403064357653 14790565 3 17760932144797957076 14849402 71 18197221553822754937 14866123 147 17692532208779183690 14955137 171 18413392033754426703 15131766 46 15265051599139243866 15475509 84 17846501383319990008 15927050 60 17838334443472539580 17492 89 18196088842435169678 17980427 23 12894770567769115937 17980427 26 17769925006802959421 1813 80 17095241419019505686 18608769 82 18410570678987079838 1979834 28 17917991655628877078 20028762 73 18341612642197987087 21130935 74 18412548738886393451 21267235 1 18411704258042227254 21279426 13 18335414609125221485 23522609 53 17972914438441564116 23559900 14 18409160013240420169 23569943 247 17897160217660382819 2838139 119 9799684883448710778 3004659 81 18187083932381854906 3421961 26 18411979174350389968 345986 75 18270672065746557546 350125 39 18409730621764030748 3680242 22 18272103712044129809 4073 2 18115030830220751915 4093350 32 16988846095133712750 46194498 28 17677048056981794213 463206 1 18338513144456715166 465052 167 18271810094973638886 5104073 3 18342172232916205697 636775 8 18267310821001483918 70251023 43 18337113354849059610 79837 15 17194608451452408424 9981440 41 17331108907114296745 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 563.37 13.89 3.66 1.02 14.07 1.34 0.18 -12.41 -3.25 -2.42 -0.67 0.26 0.56 0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1260.757 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.57 10 0.43 11 0.57 12 0.57 13 -0.14 14 0.45 15 -0.05 16 0.03 17 -0.18 18 -0.15 19 0.12 2 -0.57 20 0.06 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.57 34 0.15 35 0.15 36 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.84 6 -0.24 7 0.06 8 0.06 9 0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 5 5 7 8 9 10 rings 5 6 7 8 11 12 rings 6 13 16 18 21 22 23 rings 6 19 24 25 26 27 28 rings 6 5 9 13 15 16 17 rings 29 4 4 0 0 0 0 0 1 12