73679 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 8 8 8 7 7 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 2 2 3 4 4 5 5 6 6 6 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 13 15 15 15 16 16 16 17 17 17 6 36 4 37 14 7 14 12 13 7 8 11 13 15 18 19 10 16 17 20 12 21 22 23 24 25 14 26 27 28 29 30 31 32 33 34 35 1 1 1 1 2 1 1 2 1 1 1 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 6 1 7 8 11 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 3.0298 1.3769 -1.2818 0.6248 -0.8282 2.6942 1.2473 3.6033 -3.738 -2.8631 2.9226 -1.409 0.5023 -0.6774 3.5736 -3.5723 -5.205 3.4026 4.6408 -3.4493 -3.0445 -3.1074 2.972 2.1519 3.8755 0.9111 3.8486 4.2878 2.5835 -4.2892 -3.7413 -2.575 -5.3467 -5.8434 -5.5542 2.6892 1.3615 1.7785 -2.0287 -2.2328 -0.9429 1.252 0.3885 0.2725 -0.375 0.1514 -0.043 -0.0484 0.0917 1.3166 -1.1722 0.1301 1.5523 -0.0906 -1.4507 -0.2654 -0.5784 -1.0207 0.7092 -1.1311 0.3536 0.3557 2.316 1.1874 -0.4342 0.0025 1.713 2.3293 1.6943 -1.1012 0.0115 0.6229 2.2337 -2.6113 0.3885 0.6676 -0.1197 0.201 -0.6094 0.4811 0.1176 -0.5047 0.3401 -0.9004 1.9315 -0.551 -0.2793 -0.1385 -1.9415 0.9344 -0.0174 -0.5035 -0.1595 1.1072 -1.3597 -1.6611 2.0696 2.6004 2.2965 -0.3745 -2.0027 -2.5503 -2.3893 1.7474 0.1812 1.3611 -0.4147 0.8666 -0.7717 1.1781 -0.1111 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011FCF0000001B Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.1076 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10922049 32 17989494008999922751 10980938 120 18334010554008892027 11132069 177 18271795835476123621 11543360 7 15984807285978406301 12916748 109 18202568388678869833 12932764 1 17894618284230786364 13140716 1 18191296280990500225 13221675 6 18260547831159906903 13380535 21 18334581239008879579 13538477 17 17603868944293795170 13571099 22 15123516895569544692 13675066 3 17775846826459076833 13760787 19 16805609195755018547 14144814 61 18335696139762517777 14993402 34 18408046216878517461 15309172 13 18408036299883433323 15375462 6 15285355098424843374 16945 1 18335688438759419156 17834072 14 9871467582421021911 1813 80 16952519192882802418 18186145 218 18131347484108250317 18522853 295 18408035200403421594 19026448 4 16702297979428814775 20559304 39 18114451272160864528 20645476 183 17386008416126595926 20645477 56 17131823313574257689 20645477 70 16081078256263416739 22485316 2 12179845017840246561 22854114 59 18408036321384689153 2334 1 17902506326434681348 23402539 116 14764347098930940249 23557571 272 18055917851375198958 23559900 14 17917995018229196588 2748010 2 18047183334982407812 276578 36 18409450254250760786 465052 167 17676493860746494387 495365 180 16774070795982051650 4990 188 17917437501097921951 633830 44 18272651246858986453 69090 78 17489583485262584479 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 322.28 8.11 1.65 1.29 5.68 0.34 0.02 -1.26 -0.09 0.08 0.25 -1.34 -0.07 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 653.358 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 188.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 27 11 25 22 29 18 13 24 33 26 31 32 34 7 30 23 20 5 9 19 16 4 2 21 8 14 10 28 1 17 15 3 12 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 10 0.06 12 0.39 13 0.02 14 0.63 2 -0.44 26 0.15 3 -0.57 36 0.4 37 0.4 4 -0.13 5 -0.62 6 0.42 7 -0.03 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 7 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 3 acceptor 1 5 acceptor 3 9 16 17 hydrophobe 6 4 5 7 12 13 14 rings 17 1 0 1 0 0 0 0 1 1