3584941 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 16 8 8 7 7 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 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 14 14 15 15 16 17 18 18 18 11 13 9 16 18 9 13 28 12 13 7 8 19 20 9 21 22 10 23 24 25 26 27 12 14 15 16 29 17 30 17 31 32 33 34 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 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 -0.8161 2.6708 -5.715 1.6216 -0.2139 5.2568 4.0133 6.5537 2.6999 7.7756 -2.1189 -1.5988 0.2703 -3.5016 -2.4965 -4.3681 -3.8742 -6.159 5.2296 5.2406 4.0327 4.0171 6.5798 6.5904 7.7837 8.6913 7.7944 1.8001 -3.8305 -2.1214 -4.5585 -5.8478 -7.2538 -5.8533 -1.7349 1.3213 0.0359 -0.7845 0.7729 0.2102 -0.6784 -0.6024 0.0954 0.3029 -0.6054 0.6923 -0.4292 -0.8502 1.7819 0.2457 1.5456 -1.319 0.8768 0.8556 -1.3388 -1.3119 -1.2404 -1.2625 0.9549 -0.2965 0.9326 -1.7854 -1.8825 2.8015 2.3903 -1.8469 -1.2997 -1.8429 0.008 0.0176 -0.0095 0.0152 0.0045 -0.0018 -0.0045 -0.0197 0.0193 -0.0157 0.0022 0.0008 0.0083 -0.0008 -0.0038 -0.0054 -0.0069 -0.0078 -0.8728 0.8855 0.8712 -0.9001 -0.9105 0.8547 -0.895 -0.0287 0.8796 0.0157 0.0004 -0.005 -0.0108 -0.9157 -0.0111 0.9043 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0036B3AD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.6477 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.519 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18338790217819311592 10411042 1 18122625231040163935 10968037 39 18335420170997125639 11315181 36 17603591845498336609 11524674 6 16200431394283338847 12091667 2 18334858311638226419 12107183 9 17469595218425671176 12166972 35 18413389856438571320 12236239 1 17967531246949498810 12403259 415 18272921722145046152 13073987 5 18339642231460704978 13288520 33 18412262848587681005 13533116 47 17095793340198511530 13862211 1 18411698829266862103 14123256 10 18408602565688770343 14251718 22 18410856547256021610 14251764 18 18260265253157400890 14251764 46 17676205779561527367 15042514 8 18266461095548522907 15196674 1 18338516322457557858 15778101 99 18199190590280186953 17834076 25 17603867806079962938 19489759 90 17603867793311053633 200 152 17775565321153734123 20281389 69 18260264140819107844 20645477 70 17203056162792358550 21267235 1 18410579499910571235 21315763 28 18409166598369452568 22896161 15 18410855482003983382 2297311 6 18272938206282067448 23402539 116 18342451551866812727 23559900 14 18341044224449692576 3004659 81 18335143030529068702 335352 9 18410854382703294109 34797466 226 17632021927329376348 3545911 37 18343301466266327986 4073 2 18040721424586426202 4214541 1 18410855447322680000 42788 4 18410855456329027680 4325135 7 18341893000471644447 4463277 17 18409166611112072572 474229 33 18411700993687799151 5104073 3 18339924788294486219 54446538 1 18259705605759809668 59755656 215 18412830162154606942 59755656 520 17386001801523941939 8209 1 18408885139602089262 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 352.58 17.14 1.52 0.6 23.26 0.14 0 -1.04 -0.13 -1.53 0 0.01 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 722.845 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 205.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 20 18 12 14 15 4 9 16 8 2 6 5 10 17 13 11 3 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 19 1 -0.08 11 0.04 12 0.23 13 0.44 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 0.28 2 -0.57 28 0.37 29 0.15 3 -0.36 30 0.15 31 0.15 4 -0.49 5 -0.57 7 0.06 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 5 1 5 11 12 13 rings 6 11 12 14 15 16 17 rings 18 0 0 0 0 0 0 0 1 3