70598097 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 14 10 24 10 15 25 15 6 7 10 16 8 9 14 17 11 18 12 19 13 20 13 21 22 15 23 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 5 6 7 10 16 3 1 7 5 17 14 15 23 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 -1.1654 0.5811 4.4142 3.564 0.0082 -1.2356 1.2316 -2.0116 -1.6027 -0.1336 -3.1545 -2.7456 -3.5216 2.3078 3.4639 0.1597 1.2122 -1.7414 -1.006 -3.7568 -3.0313 -4.411 2.3536 -1.2638 5.2085 -2.7416 -2.7811 1.2115 0.9837 -0.6997 0.1121 -0.1184 -0.2022 1.1725 -2.1659 0.5439 1.9186 1.6043 0.3044 0.8578 -0.7038 -0.0523 -1.0121 1.4283 0.3017 2.7447 2.1859 0.2498 -3.6911 1.5876 -0.8212 0.631 -0.7093 1.3956 -0.5329 -0.2198 0.1353 0.8959 -1.0482 -0.1477 1.1833 -0.7609 0.3548 -0.5427 0.187 -1.6222 1.2215 1.5677 -1.9197 2.0541 -1.4056 0.579 -1.6249 -0.5955 -0.2735 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04353DD100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.1989 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.636 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18266459793508410998 10922049 32 18338528460161737030 11127187 94 11095882661887266321 11132069 177 18259995859654811377 11543360 7 15123498233646973696 12251169 10 17312830380700182173 12363563 72 8862939485413575352 12500047 106 18342174505713436476 14648413 74 17686899419453099925 15219456 202 18043819684421710321 15309172 13 18409170999782795485 15490181 7 18410013191293244399 15775835 57 18412263925954598256 16945 1 17895493465685313095 1741750 31 18272083920449584088 18186145 218 18131077000132165692 18380122 1 18042418949700086469 19765921 60 17988351577521098209 20361792 2 7853564721223025785 204376 136 18410295804573068061 20645477 56 18410577331632991092 21524375 3 18413386527374199254 21731228 192 18407759235516337058 22079108 93 17846223280324466817 23402539 116 18127124406244383223 23419403 2 17266999407587024623 23500284 214 18130790096359082104 23559900 14 17097229220284564087 25 1 17988931032991789264 27216 239 18261958539033553745 2748010 2 17680161677018061685 305870 269 18336825286537938146 495365 180 18050553059307726957 5706482 22 18337379509033554443 7364860 26 18051976913611432311 81228 2 18050562147120941002 90316 7 16371010655030292957 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 285.22 6.43 2.5 1.11 4.45 2.21 -0.15 -5.36 -1.1 -0.24 0.34 -0.16 -0.17 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 592.875 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 160.6 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 11 22 27 6 30 19 5 26 21 29 23 8 9 12 18 7 25 14 13 28 4 24 20 15 16 2 3 17 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.65 10 0.66 11 -0.15 12 -0.15 13 -0.15 14 -0.14 15 0.71 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.5 25 0.5 3 -0.65 4 -0.57 5 0.34 6 -0.14 7 -0.29 8 -0.15 9 -0.15 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 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 2 10 anion 3 3 4 15 anion 6 6 8 9 11 12 13 rings 15 1 0 1 1 0 1 0 1 1