43371865 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 17 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 13 13 13 14 14 14 15 15 16 16 17 18 17 11 5 7 24 11 12 34 6 10 19 8 20 21 9 11 22 13 14 23 12 15 25 26 27 16 28 29 30 31 32 33 17 35 18 36 18 37 1 2 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 1 2 1 2 1 1 1 5 3 6 10 19 3 1 7 3 9 11 22 3 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 -3.8785 0.6077 0.7415 -1.651 2.1731 2.7171 -0.0379 4.2314 -1.4376 2.908 -0.2657 -2.3418 4.58 4.6961 -1.8896 -3.7092 -3.271 -4.1726 2.3666 2.1815 2.4949 0.4203 4.7921 0.5441 2.8678 3.9581 2.4602 3.9735 4.434 5.6334 4.197 5.7769 4.4721 -2.1036 -1.1868 -4.4012 -5.2452 -3.1637 2.861 0.245 2.2171 0.3476 -0.9496 0.4934 -0.9724 -0.0409 0.6516 2.0096 1.0156 0.1511 -2.314 -1.3422 0.8299 -1.558 -0.4811 1.1895 -1.1667 -1.7909 0.13 -0.8121 -0.6874 -0.1957 0.9041 1.5168 0.0898 1.139 0.0912 -2.5373 -2.312 -3.1265 3.1204 -2.1668 1.6611 -0.6596 0.1676 -0.3971 1.0029 -0.3362 0.7228 0.0953 -0.1998 -0.2024 -0.1289 2.029 -0.3266 -0.2207 -1.1836 -0.7696 -0.0115 -0.1922 0.0198 -0.069 0.0513 -0.8375 0.7672 -1.1266 0.7252 1.3663 2.7227 1.8537 2.5323 -2.0936 -0.7373 -1.4794 -1.7187 -0.9458 -0.0705 -0.4113 0.0524 -0.2624 -0.0439 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0295CD5900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.8621 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.609 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17700112586420242376 10616163 171 18338237059563604294 12032990 46 18411417327955591883 12186901 62 18189613843621988685 12553582 1 18260258664329552403 12596602 18 13829831501280403870 12633257 1 15984828176441020679 13296908 3 18342168994611064762 13544592 145 18271800173129270737 13583140 156 15768348686617940491 13911882 115 18198904910556438794 14251751 18 18339074892373038746 14252887 29 18268987759887748546 14790565 3 17905614298389618773 15342816 4 17968641830818510338 15415430 112 18260830388653122323 15536298 74 18338795748677196896 16945 1 18261940887287425825 17804303 29 18343864407387169705 1813 80 17749104512916548957 18222031 100 18340196501195615183 18915474 69 18333455348113549214 19141452 34 18272932730721069495 193927 3 18116433837787177267 20281475 54 18411703196483366763 20374829 77 18410570661116211706 20645477 70 17901936771571125655 20871998 22 18339358694561958577 20871999 31 18260830397090017839 21307412 95 18341894048449511551 22094290 60 18337111172519966772 221490 88 18191030207882622315 2215653 11 18201149971460694623 22950370 63 18409740572559910987 23175994 123 17203609263604794665 23402539 116 18113897139944282190 23557571 272 18270967826122117356 23559900 14 18411976932477707708 335352 9 18409449198743698263 474 4 16661225744681276956 6049 1 18201427065576375928 67856867 119 18187083967105453972 7364860 26 18123187067678878497 9709674 26 18191584370581116371 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 356.47 9.48 2.83 1.06 4.98 0.55 -0.42 6.47 1.43 -1.51 0.4 1.27 -0.16 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 732.37 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 208.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 28 38 36 26 6 25 33 32 37 16 22 18 35 30 39 4 3 41 24 12 21 14 34 42 11 2 20 40 9 5 10 7 29 31 15 17 13 23 19 8 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.18 11 0.57 12 0.12 15 -0.15 16 -0.15 17 0.18 18 -0.15 2 -0.57 24 0.36 3 -0.9 34 0.37 35 0.15 36 0.15 37 0.15 4 -0.55 5 0.27 7 0.47 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 3 8 13 14 hydrophobe 5 4 7 9 11 12 rings 6 9 12 15 16 17 18 rings 18 2 0 2 0 0 0 0 1 3