57812776 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 16 16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 14 14 14 8 10 11 14 12 21 13 25 12 13 8 9 16 11 12 10 13 15 17 18 19 20 22 23 24 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 7 11 12 3 1 9 7 10 13 15 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 0.0117 2.3323 2.4409 -3.8438 1.1351 -2.7755 -0.4239 0.6941 -1.5427 -1.6917 1.6392 1.4183 -2.7561 3.3621 -1.3634 -0.1623 -2.1789 -2.252 1.1137 2.4727 2.9299 3.878 2.7448 4.1121 -4.6529 1.4056 -1.6263 1.9538 -0.7906 1.5192 -0.6259 -0.1579 0.4113 -0.3443 0.9304 -0.6606 1.338 -0.5973 -2.7554 -1.221 -1.0419 1.7352 0.7609 -1.348 -0.2185 2.5651 -3.441 -3.3429 -2.1972 -0.9571 1.655 -0.5343 0.011 0.4177 -1.8062 -1.5892 -0.4608 0.2946 0.465 1.283 0.8309 -0.6313 -0.3676 0.4322 1.1005 -0.8949 0.7218 2.2072 1.5044 1.3892 -0.5801 -0.2453 1.1168 0.9984 -0.1113 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0372272800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.9293 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.857 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11769659 78 18271240513210722258 12326174 3 17968086556087541952 12423570 1 13491327218689910336 12932764 1 17845934155995190249 13024252 1 15289618867342201320 14128692 85 18341901744692658458 14181834 199 18410007758560164934 14817 1 16090870421126966600 15375462 189 17988645267511620075 15852999 172 18043804510154489584 16945 1 18338520862348811680 18186145 218 17676481740443574347 20361792 2 18116439141681150506 20559304 39 18131636702916127667 20645477 70 18334564777021693783 20671657 53 18187927222923727522 20711985 344 17536583015940265416 21524375 3 16811805137030362148 22112679 90 17917168103622177056 228727 97 17843705453909409872 230 275 13912587395101246153 232386 152 17775005661076845583 23419403 2 17623521503380451232 23552423 10 18341902874105572555 23557571 272 17241040033045010775 23598291 2 18124904307182986545 4175511 335 18196639903243356501 68419 9 17771097966797800240 6992083 37 17837790936240072344 7364860 26 18341614849599037120 8030462 33 18270697457535182009 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 267.35 5.02 2.26 1.45 1.12 0.04 0.27 -3.97 -0.12 -1.92 -0.07 0.15 0.48 -1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 514.931 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 165.4 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 43 68 62 53 23 21 64 58 16 54 20 27 59 39 10 67 45 2 44 34 41 11 61 57 50 48 18 22 40 35 6 42 36 47 33 66 28 32 37 55 26 52 46 31 30 60 13 12 29 63 17 49 8 7 15 19 14 65 4 51 38 25 5 24 3 56 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.46 10 0.23 11 0.23 12 0.66 13 0.66 14 0.23 16 0.36 2 -0.46 21 0.5 25 0.5 3 -0.65 4 -0.65 5 -0.57 6 -0.57 7 -0.9 8 0.56 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 14 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 3 3 5 12 anion 3 4 6 13 anion 5 1 7 8 9 10 rings 14 2 1 1 0 0 0 0 1 1