53347949 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 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 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 18 18 19 21 22 23 23 24 24 25 19 20 22 25 21 7 8 10 17 20 20 21 39 9 14 11 26 27 12 13 12 28 18 29 30 31 15 32 16 33 16 17 34 19 35 36 37 38 22 23 24 40 25 41 42 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 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 39 40 41 42 2.0932 6.2815 3.3305 -5.1932 1.1719 3.5669 -3.8498 -5.9099 -3.5664 -5.7672 -6.2028 -4.7855 -2.245 -2.8737 -1.2584 -1.5701 0.0914 -6.993 0.3919 2.2782 4.0308 5.504 6.2818 7.6233 7.5697 -5.308 -6.8426 -6.8216 -5.2717 -6.7721 -4.9303 -2.026 -3.1059 -0.8061 -7.1948 -6.4358 -7.9526 -0.2626 4.2731 5.9312 8.5175 8.3185 -2.6884 -0.1928 1.5911 0.2576 -0.4152 -0.6238 0.0896 1.5131 -1.267 -0.9424 1.9239 -1.9056 -1.7143 1.0249 -0.7901 0.5581 -1.2393 3.2216 -2.5085 -1.0739 0.647 0.8449 1.9277 1.5297 0.2321 2.2702 1.3996 -1.0181 2.0474 1.1334 -2.9567 -2.7672 2.0766 1.2789 3.4959 4.0405 3.1202 -3.3246 -1.3068 2.8859 2.1151 -0.4887 0.8816 0.2159 -0.5525 -0.5259 0.0654 0.2194 -0.2764 -0.4621 -0.4487 -0.8494 0.9814 -0.8106 -0.2507 0.0851 0.1114 0.2758 0.3132 1.0403 0.7616 0.3305 -0.203 -0.1911 -0.5298 -0.3175 0.1362 -0.9774 -1.0271 -1.0789 1.5457 1.4856 -1.0195 -0.4034 0.2139 0.5612 2.0805 0.5744 0.5234 1.0348 0.4835 -0.8862 -0.4752 0.4302 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E066D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.8912 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.763 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17894633626392128921 10411042 1 17835518603001186863 10595046 47 18410568483451897455 10730089 173 18341893017129319406 10906281 52 18187655708060552954 11315181 36 18261391195876753583 12236239 1 18411415111742248982 12760667 363 10592045765005182447 12788726 201 17488464071067913985 13631057 29 18265611160381208459 13685833 64 10879996878257217622 13690498 29 17702372035459561095 14394314 77 18409451371196316181 14556957 393 15625398955541024424 14790565 3 18054232021468151833 15183329 4 18333723637324474028 1577012 14 18408882932474150370 15778101 99 18412827980252613363 15840311 113 18191312572830387861 18681886 176 18269264824191482762 19427546 20 18343016714725520943 19611394 137 17532948305487827307 20526848 3 18410295791598651273 20554085 129 18129647704548223066 21033648 144 18040426681849414391 21298829 104 18408888429774378652 21585482 111 18189617133863265677 21774942 28 18059298665058175984 23559900 14 18197772409095139840 2838139 119 18339921618877477604 335352 9 18261110803933473542 397830 11 13335030459769727572 4073 2 18113903783726589226 4325135 7 18410288147042213447 445580 204 18343023276396565968 5104073 3 17967816020656772563 5385378 56 18114179697268861906 543368 44 18409446977976535093 5758199 1 18333450945582049658 59682541 52 17560813078742221078 59755656 215 18409730669177891902 59755656 520 17894903088103271538 6328613 192 18342175519294427281 636775 72 18341610451442737424 9980921 7 18186798055639173453 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.66 21.63 2.88 0.89 17.44 0.23 0.07 17.21 -1.26 -2.66 0.7 -0.77 0.01 -2.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1069.665 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 41 34 32 19 55 26 52 49 14 36 54 35 20 50 43 29 30 51 27 53 8 22 39 16 47 21 44 17 31 15 10 45 18 40 24 46 48 25 42 3 37 28 12 23 9 38 6 11 33 13 7 2 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 -0.3 12 -0.15 13 -0.15 14 -0.15 15 0.05 16 -0.15 17 0.17 19 -0.11 2 -0.28 20 0.44 21 0.71 22 0.05 23 -0.15 24 -0.15 25 -0.01 28 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.37 4 0.05 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.49 7 -0.15 8 0.26 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 5 1 5 17 19 20 rings 5 2 22 23 24 25 rings 5 4 7 9 10 12 rings 6 7 9 13 14 15 16 rings 25 0 0 0 0 0 0 0 1 3