43816456 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 16 8 8 8 7 7 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 17 18 19 19 19 21 21 21 22 23 24 24 25 25 26 18 20 16 23 26 22 10 11 16 17 20 20 22 40 9 10 27 28 11 12 29 30 13 14 31 15 32 15 17 33 19 18 21 34 35 36 37 38 39 23 24 25 41 26 42 43 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 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 2.0907 -5.5705 6.28 3.3247 -5.2049 1.1652 3.5625 -4.5124 -3.4273 -5.6754 -3.8578 -2.134 -2.996 -1.2612 -1.6899 -5.9603 0.0857 0.3882 -7.3813 2.2731 -0.4964 4.0258 5.5008 6.2788 7.6223 7.5696 -4.2329 -4.764 -6.0018 -6.5374 -1.8222 -3.293 -1.011 -7.9225 -7.3902 -7.8932 -0.8405 0.0095 -1.3758 4.2694 5.927 8.5172 8.3199 -2.6527 2.3219 -0.1247 1.7692 0.6645 -0.2847 -0.5302 -1.0847 -0.6621 -0.1816 0.3408 -1.1595 0.8683 -0.6342 0.3723 1.6161 -1.1267 -2.446 1.7598 -0.9805 -3.6049 0.7814 0.9641 2.0758 1.6422 0.2964 -0.904 -2.1411 0.4633 -0.7697 -1.9333 1.6458 0.7825 0.8185 2.0631 2.5306 -4.0307 -4.3991 -3.315 -1.248 3.0755 2.2361 -0.4631 0.5415 1.3718 0.0342 -0.3654 -0.23 0.0739 0.0964 -1.7713 -0.8361 -1.3469 0.0347 -0.7801 0.9854 0.1722 1.0486 0.4414 0.2563 0.5203 -0.0504 0.2019 0.7653 -0.1738 -0.1987 -0.4242 -0.3237 -0.0436 -2.8138 -1.6358 -2.1703 -1.0127 -1.4757 1.6781 1.7938 0.0748 -1.1004 0.5338 -0.1829 1.325 1.35 0.2375 -0.6356 -0.4407 0.1205 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 029C960800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.7702 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.684 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17458347433364016305 10411042 1 17615123292420185746 12236239 1 18272084972548084831 12293681 160 18059857259397340619 12788726 201 17417532385595172569 12838862 33 18337657677297430008 13248334 5 18048598122896384882 13540713 4 18263104200592009754 13631057 29 18265327490702641863 13685833 64 10303812081733914500 13690498 29 17559662014664397151 13782708 43 13758068597627334164 14394314 77 18411704266379675353 15064981 194 18118697740522731950 15183329 4 18411982473444286534 1577012 14 18411978061969736426 15778101 99 18409450310085497907 15840311 113 18193283997152726909 17780758 139 11963384155026708543 18335252 98 18408046226154598715 18681886 176 17346307241337676904 19427546 20 18273208730031047231 20505436 4 18343299233195181463 20554085 129 18059280025327237130 21033648 144 18113893841204041111 21298829 104 18410295804689651860 21304303 64 18259987063688773253 21585482 111 18189617133889665493 21756936 100 18411982498312620899 21781055 127 16629688310627709259 22224240 67 17675926499640211395 23559900 14 16271918329207120227 2838139 119 18410011057095216820 306946 40 16950554439045867509 335352 9 18335702759298794078 351380 3 9871753481625439164 4073 2 18261116287351884802 445580 204 18272653437181537512 4516262 110 18337386050970347109 474 4 18335420157943594219 5104073 3 17894632547743856803 5219985 9 10159699096960873146 5385378 56 18186799146091042850 543368 44 18412545397427710373 5758199 1 18408322185395840194 57724786 102 17459196347105153236 59682541 52 17560532707603728030 59755656 520 18261105305389332678 6058803 2 17984131557953559347 7970288 3 10015867569915932412 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 506.37 20.46 2.83 1.07 16.31 1.77 0.16 -17.95 3.03 0.14 -0.73 -1.62 0.06 -2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100.812 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 26 18 32 28 23 30 27 19 13 11 33 15 31 6 14 12 25 16 20 5 24 29 9 10 21 8 22 7 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.08 10 0.3 11 0.12 12 -0.15 13 -0.15 14 0.05 15 -0.15 16 0.57 17 0.17 18 -0.14 19 0.06 2 -0.57 20 0.44 21 0.18 22 0.71 23 0.05 24 -0.15 25 -0.15 26 -0.01 3 -0.28 31 0.15 32 0.15 33 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 5 -0.48 6 -0.57 7 -0.49 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 17 18 20 rings 5 3 23 24 25 26 rings 5 5 8 9 10 11 rings 6 9 11 12 13 14 15 rings 26 0 0 0 0 0 0 0 1 3