54477 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 35 8 8 8 7 7 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 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 17 18 19 19 20 21 21 21 22 22 22 18 14 16 21 17 22 7 10 12 11 14 34 8 11 23 9 24 25 10 26 27 28 29 30 31 13 32 33 35 36 37 15 16 17 18 19 20 20 38 39 40 41 42 43 44 45 1 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 2 2 1 1 2 1 1 1 1 1 1 1 1 7 5 8 11 23 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 4.1332 0.147 1.3225 2.3616 -4.1234 -0.4507 -2.6848 -2.6011 -3.9777 -4.7799 -1.8306 -4.522 -6.0114 0.4427 1.8461 2.2253 2.7351 3.5438 4.0536 4.4578 1.2123 2.5006 -2.3477 -2.3832 -1.8199 -3.9193 -4.4354 -4.7166 -5.8311 -1.916 -2.1435 -4.2423 -4.0093 -0.1152 -6.2574 -6.6017 -6.3367 4.7711 5.4894 0.7853 2.1857 0.5379 2.0446 1.997 3.5604 3.129 -1.1393 1.8985 -2.6006 -0.1277 -0.6463 0.1704 1.3235 1.9788 1.182 -1.0156 -0.929 -1.2052 -0.739 -0.3421 0.9732 -1.3027 1.3424 -0.9338 0.3888 2.0735 -3.4788 0.5401 0.9775 2.0379 3.0371 1.9135 1.6671 1.1322 -1.8408 -1.3935 -0.4478 -1.8969 -0.3054 -1.9271 -0.3046 -1.6343 -1.6709 0.6579 3.0625 2.0139 1.3217 -4.4377 -3.083 -3.6444 -0.1507 -1.4015 -0.6221 0.6318 0.2147 0.7856 0.2461 1.2487 1.2248 0.2097 0.6761 -0.9361 -0.9311 -0.2787 0.0042 -0.1829 0.4473 0.0836 0.7136 0.5318 -2.0319 -0.4829 -0.7333 2.2664 0.966 0.9512 2.219 -0.773 0.5107 -0.0387 1.6561 -1.8819 -0.906 1.6822 -1.7174 -1.1272 0.0229 1.0638 0.7446 -2.2205 -2.5299 -2.4509 -0.2217 -1.3695 -0.7008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000D4CD00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.9369 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18040994068751640944 10595046 47 18342453760144614787 10759866 29 18273213118712410335 11089746 13 18341896337788255800 12107183 9 17694505841020674947 12166972 35 18335419105903739245 12236239 1 18273492369032899754 12633257 1 17822002121353882474 128620 24 16200435775555687433 13140716 1 18261953055077254466 13167823 11 18272929380520153431 13533116 47 18341609334982569163 13583140 156 16805322228021506499 14251739 40 18410854326468058671 14739800 52 17844513600010649904 14790565 3 17899428755541888172 1601671 61 18335430041275044676 17349148 13 18408885152898350489 17492 89 18271246024071124591 17818456 19 17699575744849599081 18681886 176 18131346410946746834 192875 21 18335702784356830925 19377110 9 18201447995373866227 200 152 18341888615436589895 20157964 124 18335414695140592311 20511986 3 18270665511842981369 20645477 70 18335416859461601186 20715895 44 17909832038189880065 20739085 24 18113901580946059628 21033648 144 18115018731329072773 21033648 29 16805594876756215909 23402539 116 18342731902158118931 23557571 272 16702030777055904545 23558518 356 17897455109903526186 23559900 14 17201930223550282455 335352 9 18336547218604540556 4409770 3 16463339661576467990 474 4 18260267490070380288 5104073 3 18261115187902944057 67856867 119 18341606010319004337 8272917 22 18411704249120022186 9709674 26 18410863122651193643 9971528 1 18263085431167168110 9981440 41 18265898153672730040 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.12 11.37 3.18 1.24 12.19 0.53 -0.35 -1.89 0.07 -3.48 -0.34 0.44 -0.37 -1.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 877.706 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 70 62 20 33 79 28 54 4 66 93 14 57 26 60 17 65 50 30 53 48 29 41 8 88 82 68 23 24 64 51 5 84 73 92 78 39 94 49 38 91 7 76 74 35 12 77 22 87 21 69 56 19 81 46 83 71 80 27 43 1 25 10 86 37 85 40 75 67 36 18 15 59 55 3 44 32 31 11 16 52 61 42 13 34 6 72 58 45 47 90 9 63 89 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.11 10 0.27 11 0.3 12 0.27 14 0.54 15 0.09 16 0.08 17 0.08 18 0.11 19 -0.15 2 -0.57 20 -0.15 21 0.28 22 0.28 3 -0.36 34 0.37 38 0.15 39 0.15 4 -0.36 5 -0.81 6 -0.73 7 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 5 5 7 8 9 10 rings 6 15 16 17 18 19 20 rings 22 1 1 0 0 0 0 0 1 2