4472508 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 16 8 8 8 8 8 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 17 17 17 18 18 18 8 9 12 35 15 36 16 37 15 16 9 10 22 10 13 14 11 19 15 20 12 16 21 17 18 23 24 25 26 27 28 29 30 31 32 33 34 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 1 1 1 1 1 1 1 1 1 1 1 1 9 1 7 11 19 3 1 10 7 8 15 20 3 1 11 9 12 16 21 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 -0.4191 1.2755 -4.2066 2.8561 -2.692 3.1209 -0.6127 -2.0469 0.3622 -1.9373 1.6175 2.241 -3.1663 -2.1769 -2.951 2.6008 3.4261 2.7087 0.5932 -2.0508 1.3332 -0.5607 -3.1 -3.1313 -4.1567 -2.1536 -3.1314 -1.3817 3.1283 3.7876 4.2633 1.8809 3.0725 3.5136 1.0593 -4.887 3.4898 1.9478 -2.2567 -0.723 2.0399 -2.2192 1.49 -0.7117 1.1952 0.3442 -0.1521 0.1423 -1.2814 2.0675 1.0799 -1.1545 1.2741 -1.4476 -1.6348 0.3462 -0.0427 0.248 -0.9571 3.0947 2.116 1.6992 2.0682 0.6194 0.478 -1.2279 -2.4828 -0.7933 -1.5862 -2.6687 -0.9829 -2.089 -1.3668 2.7615 -0.2149 0.5161 -0.4043 1.0253 0.4099 -1.1553 -0.3057 0.155 -0.594 -0.585 0.2393 0.0999 -0.413 1.6805 -0.1312 -0.0695 1.0637 -1.3171 -1.665 -1.6728 1.2992 0.6826 -0.0338 -1.5075 -0.1288 2.1559 1.9597 2.1337 2.0956 1.0626 0.8006 -2.0318 -1.3534 -1.6667 1.4494 -0.113 0.8259 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00443EBC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.1459 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.1 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411975849734713365 10967382 1 18337670948497688271 12251169 10 18268148656358818377 12382932 28 18270391673138443706 12500047 106 18190454965817234981 12553582 1 18192437359522951550 12596599 1 18128828451471735962 12633257 1 18196655090216131688 12932764 1 18188503366874056037 13140716 1 18410855412941654561 13296908 3 18187085035771608165 13380535 21 18340499901563705460 14178342 30 18336820974254110353 14223421 5 18341614857861956437 14787075 74 17338710895916788505 15375462 6 18411982481069065157 15442244 35 18265049145885761884 15536298 74 18413387631301918756 16945 1 18122630452722564828 17804303 29 18267024955480499614 18186145 218 18188204300022537621 18981168 100 14261361219073423129 20559304 39 18202279204230542576 20600515 1 17836071279053991736 20645477 70 18413383242061990823 21069387 34 15286180904518825096 21501502 16 18409730642579613964 21524375 3 18196373847911765044 2255824 54 18187089434081856974 23184049 29 18338231549093540084 2334 1 18410576214255347613 23388829 49 18196931295595030773 23557571 272 18130499756406264234 23559900 14 18340195311062230752 2748010 2 18410573985204244437 2871803 45 18338797926325290837 312423 11 18339935852135495143 3248919 1 17845934022255235053 3312278 4 18265054815701690919 34934 24 18198335346321563999 5374978 207 18413384358805864651 58051976 378 18264205979518347452 5902787 121 18264481798360843178 7097593 13 18121216476469373410 7364860 26 18273494568267099876 74978 22 18267587913949937429 9709674 26 18413106143530418911 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 339.95 6.5 2.58 1.13 0.87 0.03 0.18 0.87 0.05 -0.18 0.12 -0.35 -0.09 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 675.971 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 204.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 59 18 14 61 62 49 38 34 16 56 64 50 25 45 21 12 55 9 6 51 63 52 29 41 26 66 60 8 46 65 31 22 40 33 35 37 23 32 67 44 11 58 7 17 36 4 28 47 54 10 13 15 5 48 57 20 30 53 19 39 43 24 2 42 27 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.46 10 0.33 11 0.06 12 0.28 15 0.66 16 0.66 2 -0.68 22 0.36 3 -0.65 35 0.4 36 0.5 37 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.9 8 0.23 9 0.5 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 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 3 12 17 18 hydrophobe 3 3 5 15 anion 3 4 6 16 anion 3 8 13 14 hydrophobe 5 1 7 8 9 10 rings 18 3 0 3 0 0 0 0 1 1