58264600 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 38 39 40 41 42 8 8 8 8 8 8 8 6 6 6 6 6 6 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 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 24 24 24 25 25 25 26 26 26 21 25 20 22 41 23 42 21 22 23 9 10 15 12 14 11 27 17 20 13 28 16 22 18 29 19 30 18 21 19 23 31 32 24 33 34 35 26 36 37 38 39 40 1 1 2 1 1 1 1 2 2 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 5.0739 -5.4165 2.0177 -5.9313 5.0063 3.9882 -6.1385 -1.2185 0.2165 -2.0404 -3.4238 0.839 2.2228 0.9778 -1.7802 2.984 -3.9855 2.3615 -3.1637 -4.2569 4.4313 2.8449 -5.427 -3.7167 6.5046 7.0302 -1.6214 0.2646 0.5344 -1.179 2.9403 -3.5861 -3.2179 -3.0276 -4.5506 6.8329 6.8793 8.1233 6.6473 6.6934 2.4435 -6.9016 1.0405 -1.4799 -3.1813 1.9146 -0.7 -2.2527 0.462 0.6075 0.4741 -0.5084 -0.3787 -0.7269 -0.8543 1.5475 1.8532 0.2191 0.8671 1.4199 1.983 -1.5624 0.1175 -2.1213 1.0354 -2.9382 1.0402 2.1224 -1.474 -1.5538 2.4906 2.7435 2.2616 2.9582 -3.3813 -2.8725 -3.577 1.2332 0.063 2.1503 3.103 1.9519 -4.0299 2.0221 -0.2273 0.6957 -0.21 0.5727 1.2776 -0.859 -1.1634 0.0419 0.1678 0.2 0.0785 -0.1729 -0.0513 0.6304 -0.238 0.4115 -0.2014 0.7524 -0.3599 0.2488 0.5498 -0.4146 -0.3345 -0.1204 -0.1777 -1.0967 0.4695 -0.5826 0.9377 -0.401 1.1245 -0.5887 0.7449 -0.9668 -0.427 0.8496 -0.5018 -1.083 -0.7953 -2.1246 -0.457 0.4764 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03790C1800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.7522 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.872 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18060128843375682425 10595046 47 18186237338403665256 10835480 77 18409162186805576301 10906281 52 18261969495737550104 11315181 36 18334013926175540745 11488393 25 17273717372599537742 11719270 70 18342168943873830122 11963148 33 18338509854702060122 12107183 9 17337035893384287961 12166972 35 10447921793500134578 12236239 1 17530678809907650472 12403259 415 18130220575100520864 12788726 201 17131275640920086553 13402501 40 18411982447042058155 13533116 47 17988357053783794091 13583140 156 18059569226569888549 13631057 29 18270399524492005179 14251764 18 17989486300071748345 14341114 176 18341337695359614561 14617045 38 18341897398338761623 14790565 3 18123753316673260556 15196674 1 18411700967480158419 15537594 2 17775280569327960692 15788980 27 16370723699521798323 15927050 60 17549822635189028852 15961568 22 18040157318881003972 17980427 23 17676775369834913518 1813 80 17313109631310692695 18681886 176 18337952424034230800 19141452 34 18411136918716248553 200 152 17632568336978475761 20645477 70 17987795194441083238 21267235 1 18264210374013650619 21421861 104 17970056751949326394 23402539 116 17894624872663106553 23559900 14 18339634633500391913 23569943 247 15050633517065655100 239999 70 18271528585769227462 3004659 81 18335421210738024370 335352 9 18409442618970027157 350125 39 18410292553399252744 3545911 37 18412542107023981625 4073 2 18261116274598455531 4214541 1 18411134736683094729 4325135 7 18186521038025508404 4340502 62 16588020226302481112 5104073 3 18270678662647421803 59755656 215 18342457041140913436 67856867 119 18041565865683908860 9709674 26 18410012156659676667 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.98 16.09 2.81 0.87 5.83 1.69 0.01 -4.87 2.16 -0.28 0.39 0.42 -0.09 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1071.906 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.7 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 24 8 21 22 10 15 12 6 4 29 28 23 18 13 26 20 17 3 16 14 25 27 9 2 7 5 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.43 10 -0.15 11 0.09 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 0.09 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.42 21 0.63 22 0.63 23 0.63 24 0.06 25 0.28 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 4 -0.65 41 0.5 42 0.5 5 -0.57 6 -0.57 7 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 3 6 22 anion 3 4 7 23 anion 6 8 10 11 15 17 19 rings 6 9 12 13 14 16 18 rings 26 0 0 0 0 0 0 0 1 2