36207582 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 50 51 8 7 7 7 7 7 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 15 15 16 17 17 18 18 19 20 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 16 7 8 11 9 10 12 13 16 21 13 17 28 9 29 30 10 31 32 33 34 35 36 13 37 38 14 15 18 20 22 39 19 19 24 23 40 25 41 42 43 28 44 45 23 46 47 26 48 27 49 27 50 51 2 1 1 1 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 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 44 45 46 47 48 49 50 51 -4.4928 0.4081 3.1385 -2.6867 -2.1878 -3.1402 0.8791 1.4799 2.0853 2.7052 -0.7764 4.4569 -1.9432 5.3325 4.8922 -3.7845 -3.2664 6.6433 -4.0779 4.892 -2.3457 6.2032 7.0787 -3.5408 -5.1478 -4.6067 -5.4089 -2.7891 0.0939 1.1539 1.7682 1.1352 2.4566 1.7839 2.467 3.5092 -0.6253 -0.9819 4.2227 7.3381 4.4353 4.1713 5.7338 -1.2714 -2.8288 6.5418 8.0992 -2.9231 -5.785 -4.8103 -6.2382 1.032 0.4336 -0.0487 1.1575 -0.6903 4.2802 0.6525 0.7501 -0.2353 -0.1353 1.2471 -0.4062 0.5092 0.5158 -1.702 0.5349 -1.3889 0.1421 -0.8346 1.9098 2.5139 -2.0758 -1.1537 -2.6848 -1.5592 -3.4118 -2.8491 3.497 0.4109 1.705 1.807 0.5817 0.0174 -1.2904 -1.1766 0.1938 2.286 1.2552 -2.4367 0.8474 2.3765 1.909 2.545 2.589 2.7326 -3.0851 -1.4451 -3.1373 -1.1382 -4.4167 -3.4155 1.8708 -0.9383 -0.2518 0.3863 -1.0246 -0.9549 0.4346 -1.8905 0.7508 -1.6521 -1.2104 0.0517 -0.598 0.6251 -0.2261 0.9997 -0.4669 0.9208 0.5262 0.9337 0.8127 0.0697 0.6431 -0.9186 1.0635 -0.3863 0.6038 -0.1739 1.1602 0.5881 -1.8108 -2.918 1.7512 0.7707 -1.9039 -2.3223 -0.9254 -2.2901 -0.6659 1.369 0.0544 1.7576 1.2301 1.0019 1.7717 -0.1448 0.874 -1.6908 1.8361 -0.7444 1.0176 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02287BDE00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.4186 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.629 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17131835399765404426 10319926 262 18059024899452283894 10369192 42 16844171345433627852 11545043 162 18411695448963953008 12523318 42 18341335513442303649 12596602 18 18412544336127657658 12633257 1 16558190539564040967 13583140 156 18059845139379568612 13782708 43 17895464818929169658 14341114 176 18272934934012678320 14844126 61 18410575081048782363 14849402 71 18198058282936539528 14950920 106 18131068225534897568 15003188 33 11025782190167412792 15188451 53 18334290993782478758 15348495 7 18272650130515363296 15950262 2 14690068388594833185 16110190 28 18130793386140565395 16992779 147 16471229769750473345 17349148 13 17240204335345908424 17780758 139 18413670210238426123 17844677 252 18411702071903893016 17913733 40 15698006223535325062 18222031 100 16950277425890608966 19377110 9 18337398252787916028 20028762 73 18187082880110249114 21033648 29 16127835010215978707 21130935 74 18263631898197118738 21315759 148 18343582915774305150 21756936 100 12103564207770919847 23522609 53 17679328307761602804 23559900 14 18340474673427124721 255183 313 18197234572591257385 2838139 119 9799689303513909902 312425 54 18341055138051392594 3504750 166 18336822000978095366 3663271 9 18272370889011525442 397830 11 18272927242032089616 4073 2 18338511942313511558 4144715 1 18128262194957901736 4169191 19 13613365210514667842 4409770 3 18335135342400504589 484985 159 18260258621627922871 4938544 92 18336543802992840500 5104073 3 18202841050736111010 5924683 9 18411417306507122767 7970288 3 18263927820594915179 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 545.45 16.85 3.71 1.39 20.67 1.72 -0.23 -10.05 5.87 -6.52 -0.44 -0.33 0.31 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1179.629 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 76 38 28 65 80 101 60 52 90 92 54 95 48 40 6 74 102 89 99 78 57 63 29 98 8 47 68 43 9 59 93 62 66 103 24 16 83 91 72 17 32 18 11 58 87 73 7 67 26 70 5 13 105 71 49 21 41 77 35 27 25 84 94 45 53 75 23 69 88 51 44 34 86 30 19 85 79 96 50 4 14 55 64 100 36 81 97 12 46 1 42 37 104 31 15 33 56 82 61 10 39 2 22 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.57 10 0.37 11 0.33 12 0.1 13 0.45 14 -0.14 15 -0.15 16 0.54 17 0.18 18 -0.15 19 0.09 2 -0.81 20 0.14 21 0.5 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.36 3 -0.84 39 0.15 4 -0.42 40 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 6 -0.56 7 0.27 8 0.27 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 cation 1 3 cation 1 6 acceptor 6 12 14 15 18 22 23 rings 6 17 19 24 25 26 27 rings 6 2 3 7 8 9 10 rings 6 4 5 13 16 17 19 rings 28 0 0 0 0 0 0 0 1 1