53377455 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 17 17 16 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 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 15 15 16 16 17 17 18 18 19 19 20 21 23 24 25 25 26 26 27 21 22 24 27 14 23 11 14 28 10 13 12 23 33 10 12 15 14 13 17 16 18 19 29 20 30 21 31 22 32 20 34 35 22 24 25 26 36 27 37 38 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 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 -6.3021 -4.6959 0.7489 -0.0846 4.2172 -2.0369 -0.6541 2.1019 1.3488 -0.0456 -2.6906 2.3655 -1.9848 -0.7198 1.6359 3.6692 -4.0205 -2.6334 2.9397 3.9564 -4.6558 -3.9631 3.0097 2.4264 3.0563 2.1497 0.8615 -2.5454 0.8537 4.5131 -4.5514 -2.0904 1.1339 3.163 4.9708 4.116 2.4281 -0.0189 -0.686 -1.9341 -2.8061 2.9313 -1.2905 1.8594 0.7985 -0.2864 2.0194 1.6356 0.9716 1.0674 0.4426 2.218 3.3654 1.4612 0.6186 -0.4567 3.7593 2.8072 -0.2785 -0.8163 -1.3518 -2.6844 -3.9075 -4.9585 -4.4986 2.2283 4.1188 0.7924 1.0418 -0.8735 -0.5209 4.807 3.1153 -4.0502 -5.9989 -5.0755 0.354 -2.1617 0.5436 2.0807 -0.289 1.4967 -0.6989 -0.0803 -0.2329 0.085 0.6386 -0.307 -0.4417 1.3172 -0.4599 -0.6082 0.8759 -1.2942 -0.7612 -0.8353 0.0194 -1.0645 -0.0837 0.2222 0.2927 0.6145 0.7779 2.2949 -0.4126 -0.6921 1.7257 -2.1405 0.125 -0.9398 -1.0717 0.1228 0.7208 1.0236 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E79AF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.1857 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18338233885413636252 1100329 8 18337670918971409566 11014199 57 17833270822522068266 11069576 57 18341034277237078143 11135609 187 18335985375560977260 11578080 2 18129357363683704264 11756154 67 17546454375347441359 11991303 11 17534636099250080380 12107183 9 17980210686509154009 12553582 1 18048321042155533478 12788726 201 17703526440816134937 13004483 165 17615964413622602696 13009979 54 17987239915499426690 13533116 47 18412825807363268899 13540713 4 17263020542217754780 13785724 45 17908999707665665647 138480 1 18264208002638042454 14659021 117 17395572793010119586 14844126 61 16747894404816698122 15250474 111 18271798077787078607 15403338 16 18412544276378027583 16993438 75 17540540544493446666 17138139 8 17698993308619103847 19319366 153 18268991054095937943 19427546 62 18047476908782440172 19930381 70 18335144137422459771 20028762 73 18343018900605743134 20511986 3 17917139589735589189 20642791 105 17327735610204998252 20645477 70 18187081780065253961 20764821 26 18265612267617549378 20775438 99 17324597186842756100 20775530 9 18194391191538180299 21133410 171 16597546188545211131 21133410 52 18266717187490638498 21421861 104 18199204922622379145 235170 7 17676758864475989997 23598288 3 17774432794366042581 23728640 28 16317519118122818514 345986 75 18059574633912609345 4409770 3 17544482311375181262 463206 1 18270959154388233891 5309563 4 18192151486489446690 5312544 6 18410858793249864415 563151 97 18337685186494791940 613672 6 17830428619113054510 7097593 13 18053672369321308184 9777508 108 17546449341708827240 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 536.55 9.71 6.13 1.37 12.43 6.34 -0.03 0.84 -2.49 -8.8 1.31 1.35 -0.36 -2.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1159.311 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 18 14 12 19 15 5 9 4 11 22 6 8 10 21 13 17 7 3 20 16 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.18 10 0.36 11 0.12 12 0.12 13 0.18 14 0.63 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.18 22 0.18 23 0.71 24 -0.05 25 -0.15 26 -0.15 27 -0.11 28 0.37 29 0.15 3 -0.08 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.57 6 -0.55 7 -0.63 8 -0.55 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 5 3 24 25 26 27 rings 6 11 13 17 18 21 22 rings 6 6 7 10 11 13 14 rings 6 9 12 15 16 19 20 rings 27 0 0 0 0 0 0 0 1 10