53566123 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 16 8 8 7 7 7 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 21 21 23 23 23 22 23 16 24 7 13 15 8 14 16 20 24 45 8 9 25 10 26 11 27 28 12 29 30 13 31 32 14 33 34 35 36 37 38 39 40 41 17 18 19 20 42 21 43 22 22 44 24 46 47 1 1 2 2 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 1 2 1 1 1 1 1 7 4 8 9 25 3 1 8 5 7 10 26 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 38 39 40 41 42 43 44 45 46 47 -5.4344 1.1299 -5.5078 5.0029 1.3059 -3.6308 3.5521 2.7582 3.2337 3.0633 4.5342 1.7635 5.5343 0.7104 5.6213 0.6128 -0.8592 -1.5659 -1.5454 -2.964 -2.9397 -3.6564 -5.7457 -4.973 3.3333 2.966 2.4597 2.8646 3.3228 3.8929 4.4162 4.8633 1.6924 1.6697 5.5596 6.5427 -0.2368 0.5522 5.2563 6.7058 5.4316 -1.0328 -1.0066 -3.4553 -3.0732 -5.4785 -6.8157 -1.0872 -1.593 2.7175 0.0835 -0.3556 1.4164 0.0616 -0.4778 1.5328 0.3121 2.1362 0.2265 0.9921 0.3389 -1.2341 -1.0134 -1.0225 0.1794 -2.2317 0.1768 -2.2412 -1.038 0.4979 1.6225 -0.5128 -1.5443 1.6022 2.1247 1.3628 -0.1389 2.5675 2.9349 -0.7489 1.0072 0.5196 1.3405 -0.1056 1.3836 -1.8886 -1.1537 -1.7244 1.124 -3.1757 -3.198 2.2286 0.4478 0.7156 -0.2451 -1.3717 -0.287 -0.1939 0.5912 -0.3325 -0.4259 0.7574 -0.6997 2.0365 -1.2188 2.8223 -1.213 1.7319 -0.2782 -0.4185 -0.3474 -0.364 -0.2697 -0.2858 -0.2147 -0.2198 0.5429 -0.0965 -1.3353 0.9093 -1.4746 0.1398 1.8933 2.5924 -2.2179 -0.5435 3.3187 3.582 -2.2035 -0.9681 2.0463 1.4439 0.5197 -0.1436 -1.2397 -0.4509 -0.2598 -0.1745 -0.5835 1.6037 0.4706 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03315AAB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.6732 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187093828492998329 10366900 7 18131064978798623307 10447042 23 9727630575245543024 10595046 47 18262801907702138574 10670039 82 18411134719139702965 11595378 159 17458620078199339381 11796584 16 18201721752315905934 12107183 9 17973433317671815754 12236239 1 17749105612575908551 12390115 104 18202008690627660425 12403259 415 17846211194112526307 12596602 18 17385723612897988121 12788726 201 17916587514396515441 12892183 10 15792006719694262813 12895836 83 18341335612411408348 13134695 92 15195283187682344322 13533116 47 16443613624094133395 13583140 156 16443057284406636373 13631057 29 16662340735134226891 13782708 43 17345752039917533223 14251752 14 18343585110016867922 14251757 5 18413111688501840745 14341114 328 17603299375416027729 14347329 18 18341049640567035265 14739800 52 18119512470181498000 14790565 3 18334862735708028477 14849402 71 17386001832585666796 15183329 4 18411706478286748124 15238133 3 18339067220964732472 15806764 133 17559958894912967865 15848700 24 15410624692182797194 1601671 61 18413107255678957084 17357779 13 16343713140060929376 1813 80 14835861607138821352 18186145 218 16845004714500241811 21033648 29 17846203497267368523 21503847 285 17967533484743705956 21792961 116 17917163749190165486 22079108 93 16660648491695377800 221357 26 16630527319434756329 22224240 67 14924229365031618672 22393880 68 17060326457719114375 23536379 177 18408042909996428886 23559900 14 18271243798718590895 23569914 2 17765101307611420960 3004659 81 18343305834659940590 3009799 131 16774075155500457850 32948 21 18201719557143927642 3298306 158 17775568636900843950 4098825 35 18409735084387954236 4340502 62 16008749129981978232 474 4 16951129615763176044 5104073 3 18040431139977377896 542803 24 18259985989408378679 54446538 1 18333448763506710709 56616090 163 18272654528350988047 59682541 52 16271643374170515861 59755656 520 16805608087917239634 633830 44 17458627865101309532 7808743 9 18409167714602176109 9971528 1 13973690542159980186 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.08 14.1 2.17 1.57 3.06 0.43 -1.31 5.12 3.06 1.86 0.71 -2.02 0.23 -0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1000.708 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 25 30 22 19 60 80 55 91 46 73 82 75 58 39 44 17 81 52 18 74 42 3 83 47 4 6 49 87 24 79 76 63 78 45 62 5 16 2 53 72 92 77 51 15 93 27 68 10 48 65 29 26 66 67 56 61 38 11 34 57 14 43 33 84 40 21 13 37 20 64 54 88 32 41 36 9 89 69 12 7 90 71 85 28 50 23 31 8 86 59 70 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.33 13 0.27 14 0.3 15 0.27 16 0.54 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 -0.15 22 0.1 23 0.29 24 0.57 3 -0.57 4 -0.81 42 0.15 43 0.15 44 0.15 45 0.37 5 -0.66 6 -0.55 7 0.27 8 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 5 4 7 9 11 13 rings 5 5 8 10 12 14 rings 6 1 6 20 22 23 24 rings 6 17 18 19 20 21 22 rings 24 2 0 2 0 0 0 0 1 3