59637289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 14 13 16 16 16 15 24 15 8 11 15 17 9 10 13 18 14 19 20 21 22 13 14 16 23 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 7 8 11 15 17 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 -1.4224 -3.6945 -3.4765 -3.7174 4.7462 2.8691 2.6303 1.1516 0.5397 0.3803 3.1511 -1.6148 -0.8435 -1.0029 3.3975 -3.0939 2.9103 1.1225 0.8407 3.0462 2.5999 4.2121 -1.5852 5.2183 2.0457 -1.2624 0.8325 0.2716 0.1102 1.0195 -0.6318 -0.493 0.7334 -1.5896 -0.3646 -0.2334 0.8632 -1.4597 0.2565 -0.0983 -1.6614 1.5995 -2.5523 0.6905 -0.9638 -0.6218 -2.3262 0.6838 -0.6121 0.5425 1.0827 -0.9984 0.5362 1.4227 -0.3615 -0.2267 -0.4862 0.1582 -1.7885 0.0242 -0.3608 0.2838 0.6244 0.1593 -0.0985 -0.788 0.3639 -2.065 -2.5215 -1.877 0.5848 1.1769 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038DFE2900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.8738 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11031198 65 16773799229558066416 11132069 177 18408888425436667567 11401426 45 18334287669836273567 11769659 78 14201401616021775569 12119455 92 17846773014457971574 12236239 1 17094962152515840654 124424 183 16660637462630772727 12932764 1 18272088249439209838 13140716 1 18189906494193085913 13214271 11 18410289220699426791 13538477 17 17458635570162180434 13581323 91 18186514410959444906 13675066 3 17458339745604626082 13760787 19 15791740714715193467 14289901 80 14635168861611040917 15219456 202 17918278627857173710 15309172 13 18334299759932049299 16945 1 18261117365403766071 17846911 113 18408036308061794370 18186145 218 18201726115168598422 19026448 4 17275113811984105807 19026448 5 15913612752601845327 19786989 88 17275096233009848726 20279233 1 18410853256862868535 20510252 161 18411699846636093216 20528008 55 18342449370081402818 20559304 39 17821450153774248374 20645464 45 18272930535623282186 20645476 183 16878805922626228126 20645477 70 16701745934381625350 23402539 116 18336815463916239918 23532345 42 18336833086103628182 23559900 14 18410302393717707726 2748010 2 18120100734297069351 4072396 5 17896020097289855907 42 15 18114176407228824578 474 4 15050863439571250642 53812653 166 18413106147872462650 6333449 129 18342452677153811031 69090 78 18060412534344664046 7364860 26 18196368118103950634 77492 1 16950286204360676230 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 288.44 7.18 1.41 1.13 0.83 0.03 -0.18 0.44 0.89 -0.58 0.05 0.75 0.14 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 609.251 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 163 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 6 3 5 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.19 10 -0.15 12 -0.14 13 0.19 14 -0.15 15 0.66 16 1.16 18 0.15 19 0.15 2 -0.34 23 0.15 24 0.5 3 -0.34 4 -0.34 5 -0.65 6 -0.57 7 0.2 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 11 hydrophobe 1 5 acceptor 1 6 acceptor 3 5 6 15 anion 6 8 9 10 12 13 14 rings 16 1 0 1 0 0 0 0 1 1