59304033 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 12 12 12 14 14 14 15 15 15 13 35 13 4 5 8 16 9 17 18 12 13 19 7 9 11 10 20 21 11 22 23 14 15 24 25 26 27 28 29 30 33 31 32 34 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 8 16 3 1 5 3 13 12 19 2 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 2.7782 4.0935 1.3756 0.9174 1.9829 -1.4449 -2.9005 0.2608 -0.5394 -3.4374 -1.0334 2.5201 3.0751 -2.7105 -4.9376 2.1475 1.507 1.0807 1.2113 -3.0896 -3.4652 0.5206 -0.8481 -3.316 -1.794 1.7187 3.1032 3.1881 -2.7749 -3.1524 -5.1422 -5.3466 -1.6522 -5.4801 3.4754 2.053 0.1972 -1.0281 -0.6942 0.2003 -0.6678 -0.3382 -1.5743 -0.34 0.4659 -1.402 -0.1635 0.7773 1.8026 0.7119 -1.8059 0.0998 -1.5802 0.9716 0.2184 -1.276 -2.1471 0.1807 -0.1064 -1.8399 -0.376 0.6682 -1.0312 2.4076 2.3809 1.302 1.2538 1.6602 -0.2357 2.4445 0.5367 0.5253 -0.0116 1.4279 -0.6953 0.6151 0.7387 -0.8698 1.5529 -0.4546 -0.5651 -2.0741 0.178 -0.6251 -0.279 0.0744 1.8938 2.0572 -0.8287 1.6664 0.8299 -1.7556 2.455 -1.3823 -1.2031 -2.7882 -2.4865 -2.0313 0.2858 -1.4439 0.6209 -1.1385 -0.8651 -0.1945 1.1048 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0388E86100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.5904 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.503 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10618630 7 9223235152078782985 10646746 165 18261110768323586188 11086676 242 14056995031774051166 11471102 22 12901542459784289368 11615756 56 18411138043270284101 11715629 250 18337105675230879541 11769659 78 12247674933702854167 12119455 92 18410848858853287158 12138202 97 17488742410143575998 12251169 10 15285357331639129547 12616999 72 16415476056107809629 12670546 177 17560792282072645509 13571099 52 18187367661641376730 14350558 41 10303812111545413241 14576447 43 14548726309786629949 15342816 4 13542465349630958061 15375462 189 13190329197821228852 15422964 175 8430324510634852668 15775835 57 18335417984547542104 15852999 172 17489590095291463190 16945 1 18042420186197272867 18186145 218 17916883355817102511 192875 21 17275107241122103728 200 152 15338845244173830774 20671657 53 17557158211296105270 20871999 31 16629950136276090935 21256008 61 13973959921881089843 21524375 3 18186801353187034211 230 275 17531253811723784079 231179 274 18410289194470543994 23382010 3 17632569487613025159 23402539 116 17917419943498501316 23557571 272 18336556009695804627 2748010 2 16054044748513073546 305870 269 17967808319273858770 3060560 45 18201999897911707863 3082319 5 15338850732683151126 31174 14 13479133531516111398 351380 180 18335413569379398425 3524813 1 18409439297837310981 4047638 21 18411421687410713907 449060 23 12175619577247941897 7364860 26 18042678395283588979 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 296.95 7.2 1.6 1.45 3.83 0.44 0.25 3.6 0.24 0.11 -0.01 -0.91 -0.18 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 594.322 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 175.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 53 48 21 35 30 49 25 39 29 55 23 36 52 38 28 4 54 44 40 37 15 11 45 5 51 41 50 8 13 9 17 6 12 26 56 33 27 16 19 7 42 31 20 47 32 18 46 34 22 10 3 2 43 24 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 15 1 -0.65 11 -0.15 13 0.66 2 -0.57 22 0.15 23 0.15 25 0.15 3 0.14 35 0.5 4 0.14 5 0.06 6 -0.14 7 0.14 8 -0.29 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 3 1 2 13 anion 3 10 14 15 hydrophobe 6 3 4 6 8 9 11 rings 15 2 1 1 0 0 0 0 1 1