54705557 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 8 8 7 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 11 13 13 14 14 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 22 23 12 41 9 4 6 9 5 24 25 7 26 27 8 13 11 28 29 12 15 10 12 14 16 30 31 17 32 19 20 18 33 34 35 36 18 37 38 21 39 22 40 23 42 23 43 44 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 2.421 0.3888 -0.9812 -2.155 -3.0647 -1.1251 -4.2939 -0.0019 0.2377 1.4264 -5.2252 1.3068 -2.3743 2.7475 -0.1706 -6.4324 -2.5166 -1.4162 3.1784 3.5651 4.427 4.8136 5.2447 -2.6802 -1.8281 -2.5024 -3.3895 -4.8389 -3.9758 -4.6821 -5.5679 -3.2721 0.6584 -7.0853 -6.1247 -7.0156 -3.4879 -1.523 2.552 3.2428 2.2798 4.7626 5.4502 6.2168 -2.1323 1.9766 0.102 0.8663 1.1874 -1.2949 1.9799 -2.04 0.768 -0.0517 2.2689 -1.3688 -1.9374 0.5999 -3.3982 3.0859 -3.2887 -4.0175 1.1347 0.681 1.7505 1.2967 1.8315 0.3301 1.8084 1.7764 0.2851 1.4143 2.9236 2.8167 1.3271 -1.4257 -4.0074 3.2801 4.0497 2.5529 -3.767 -5.0676 1.0799 0.2694 -3.0419 2.1671 1.36 2.311 -0.4878 0.643 0.5873 1.0063 -0.1733 0.3068 0.2714 -0.0979 0.451 0.0544 -0.9056 -0.181 0.4073 -0.0374 -0.4285 -0.4732 0.095 -0.3292 -1.2515 1.0896 -1.3385 1.0029 -0.2113 1.8051 1.4632 -0.9097 -0.7002 1.037 0.7311 -1.6846 -1.3499 0.7381 -0.779 -1.3299 -0.0552 0.2846 0.1792 -0.5845 -2.1386 2.0431 -0.1813 -2.2837 1.8805 -0.2788 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342BD9500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 65.3523 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.469 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17475515452749921698 10498660 4 18342466971301006816 105312 117 18408886247957034981 10693767 8 17483109350477581711 1100329 8 18267585706754206362 12107183 9 18262224518543266234 12236239 1 17825381041362151360 12293681 160 17917427597267821873 12553582 1 17979921840888560514 12730499 353 18265621979492841945 12788726 201 18118395374772995875 13052359 8 18411135883091164211 13140716 1 18340780225505369226 13540713 4 18340222828955282134 14142880 1 18187641466054390847 14294032 229 18338530737132440987 14790565 3 18340209575108336441 16087824 20 18267303309404285119 16752209 62 18268422619511834778 167882 2 18265333898249891883 16945 1 18125725831527110570 17539 30 18125997419810729519 19427546 62 18264490581927419053 20554085 129 17987493971194112128 20642791 105 18338792441551937498 20715895 44 18336542703328238044 21033650 10 18045525224878288852 22149856 69 18193299424992006193 22182313 1 18269578124559774215 2334 1 18341905103236310338 23557571 272 17986407787477498252 23559900 14 18130241423573311004 2748010 2 18269294420394894610 335352 9 18339362942849370358 350125 39 18267029534427385673 394222 165 18115304449912606113 4073 2 18263648369512684457 4340502 62 18340202999507572669 53917941 68 18341885325138291373 57527585 21 16127551425930727008 6327066 14 18335137596335350885 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 456.61 10.79 4.55 1.02 3.58 4.09 -0.06 -14.74 -1.72 5.47 -0.88 -0.63 -0.41 0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 981.075 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 251.3 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 6 8 4 7 5 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.53 10 -0.01 12 0.05 13 -0.15 14 0.03 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.48 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 0.3 40 0.15 41 0.45 42 0.15 43 0.15 44 0.15 6 0.12 8 0.03 9 0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 16 hydrophobe 1 2 acceptor 6 14 19 20 21 22 23 rings 6 3 6 8 9 10 12 rings 6 6 8 13 15 17 18 rings 23 0 0 0 0 0 0 0 1 3