162464 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 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 10 10 11 12 13 13 14 14 15 16 18 18 19 19 20 21 21 23 23 23 24 24 24 25 25 25 9 10 15 23 17 24 11 31 12 20 25 22 38 9 11 12 14 13 16 15 16 18 19 17 26 17 27 20 28 21 29 22 22 30 32 33 34 35 36 37 39 40 41 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 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 0.2356 -5.2839 -3.9358 -3.9002 -1.5548 4.9019 6.5495 -1.8092 -1.1327 0.9753 -3.205 -1.0275 2.4361 -1.8505 -3.9203 0.4409 -3.2447 2.9933 3.2675 4.3735 4.6474 5.2005 -5.9669 -4.227 5.0371 -1.3255 1.0212 2.3677 2.8744 5.2801 -3.2967 -5.7015 -7.0422 -5.7336 -4.84 -3.3015 -4.7875 6.9586 5.6974 4.0574 5.479 -0.3475 -0.2105 -2.5902 2.1203 3.2606 -1.9905 0.0469 0.9382 -0.2631 0.8155 0.9645 2.1725 0.6104 -1.4484 -0.2225 2.0293 -1.4263 -0.6058 1.6323 -0.7988 1.4393 0.2238 -0.0117 -3.3363 -3.0021 -2.3867 2.9328 -1.4131 2.5852 2.2423 2.8726 0.9562 -0.0221 -0.8172 -2.7461 -3.6486 -4.2295 0.8587 -2.6648 -3.2734 -3.8864 -0.1255 0.0545 -0.3519 0.3756 0.4863 0.6947 -0.2327 0.1313 -0.0739 0.025 0.1754 0.3009 -0.0414 -0.2364 0.0122 0.2343 -0.1933 0.3612 -0.5066 0.2991 -0.5687 -0.166 -1.1806 0.8279 -0.3016 -0.3967 0.3796 0.7358 -0.8506 -0.9378 0.4695 -1.6175 -0.9828 -1.884 1.5162 1.3222 0.5388 -0.5786 -1.1067 -0.7075 0.1657 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00027AA000000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.0844 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.781 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18124033688065116995 10595046 47 18336549412599625140 10616163 171 18412829083848458782 10906281 52 18200609025120823461 11045515 52 18113334236677047013 11315181 36 18335704974668683040 12107183 9 17833833768522790520 12236239 1 18113618997192325725 12760667 363 18343017761869307415 12788726 201 18337386054711504745 13140716 1 18343025531739829593 13167823 11 18409166619243175186 13288520 33 18413390951290753909 13533116 47 18412823560726107986 13540713 4 17977652432552434697 13862211 1 18343297068251342165 14341114 176 18410297965305601774 14420673 8 18053387591937344182 14790565 3 17764877896782342705 15042514 8 18411142411810758241 15183329 4 18409445882042482327 15196674 1 18411137996304809384 15250474 111 18335696101335036018 15352361 1 18411418444451942474 17492 89 18410858742174947998 17857418 61 18411415111916029858 1813 80 17458351805983453148 18681886 176 18339923818665825352 19958102 18 18189044314058043807 200 152 18410290302614668128 21033648 29 14404905743534833866 21236236 1 18271243833706056945 21267235 1 18410864277732956761 221490 88 18120376712005759049 22950370 63 18338239370186827147 23402539 116 18341328976243584141 23522609 53 18055945227518720097 23559900 14 18339634658990614329 3004659 81 18259981596062906284 314194 84 18196092376612992591 335352 9 18411979183541770029 4073 2 18114467863577649466 4214541 1 18410575076200121668 5104073 3 18343302574141109392 559249 180 18338793390992897731 59755656 215 18411136909340798607 67856867 119 18335701689456876332 70251023 43 17691676102340567735 7970288 3 18124311868306682743 9709674 26 18341901731855489310 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.4 14.07 3.21 0.77 6.57 1.2 0.05 6.28 1.72 -1.04 -0.51 -0.31 0.06 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1039.749 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 4 1 7 5 8 2 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.16 10 0.05 11 0.08 12 0.47 13 0.03 14 -0.15 15 0.08 16 -0.14 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.08 23 0.28 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.45 38 0.45 4 -0.53 5 -0.57 6 -0.36 7 -0.53 8 0.09 9 0.08 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 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 6 1 8 9 10 12 16 rings 6 13 18 19 20 21 22 rings 6 8 9 11 14 15 17 rings 25 0 0 0 0 0 0 0 1 25