25237246 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 43 44 8 8 8 7 7 7 6 6 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 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 20 21 21 21 23 24 24 25 26 26 27 23 43 22 25 44 8 10 15 6 20 22 39 8 9 11 12 10 13 14 16 28 17 29 18 30 19 31 32 33 34 17 20 35 19 36 37 38 22 23 24 26 25 40 27 27 41 42 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 5 -1 6 20 16 38 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 43 44 5.1051 2.8229 7.0451 -5.179 1.0808 2.424 -3.1792 -3.8269 -4.1908 -5.4269 -1.7687 -3.1356 -4.1673 -6.6433 -6.2045 -1.0635 -1.739 -5.3755 -6.594 0.3912 4.6949 3.2315 5.5699 5.1906 6.5613 6.9407 7.4363 -1.2559 -3.6498 -3.2249 -7.5988 -6.4399 -5.842 -7.0925 -1.187 -5.3609 -7.5213 0.8993 2.7742 4.5344 7.6278 8.505 4.1351 6.303 -2.6168 -1.8618 2.2061 1.149 0.2357 0.4058 0.1722 1.3964 -0.8313 -0.1911 0.1507 2.6024 -2.229 -0.8774 2.1639 1.3487 2.5555 -2.9292 -2.2613 1.3315 -0.4571 -0.7099 -1.4201 0.7613 1.0168 -1.1646 0.0538 -0.7981 3.5478 -2.7642 -0.3699 2.2605 3.113 1.8725 3.4845 -4.0059 -2.8237 2.3053 1.3457 1.5169 -1.9104 0.2471 -2.6277 2.7532 0.9196 -0.2154 -0.9174 0.147 0.0058 0.0261 0.0091 0.1773 -0.1253 -0.0356 0.0023 0.3395 -0.3157 -0.1268 0.288 0.1629 0.3288 -0.4085 -0.3154 0.1564 -0.0405 -0.0917 0.4622 -0.5044 -0.4659 0.5009 0.0369 -0.1281 0.4745 -0.3904 -0.0508 1.3506 -0.113 -0.2774 0.4544 -0.5548 -0.389 0.2869 0.1795 -0.928 0.8911 0.0697 0.9268 -1.2268 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 018116FE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.9902 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.931 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18410576188474955242 10319926 262 18130212801246619081 10411042 1 18196652012038194831 10595046 47 18408324372172640280 10939801 23 18270116950240823006 11315181 36 18408604773555206933 11524674 6 16630524046822638503 117089 54 17829895683277815267 11719270 70 18201998799049452694 11724838 91 18334293181017798956 11761917 116 18125721433428177391 11991303 11 14273752766626496425 12236239 1 18333452023481846724 12516196 113 18202001027688813448 13288520 33 18413388753005885629 13533116 47 16950839194912660346 1361 4 18411981343325465142 13631057 29 18342174475173957395 14394314 77 18336267847539676553 14461889 52 18341043104201629058 15021287 119 17603877689264461397 15183329 4 14851602172209199686 15352257 5 18342455949971579738 15728490 51 18412543249875334918 1577012 14 18334297556961856084 15927050 60 17481700176129155540 17780758 139 17846786204877336585 17857418 61 18409730651164156848 21223535 225 15647324205119848149 21267235 1 18338237167765325147 21315763 28 18409448073230066690 21781051 124 17632868512601678670 22149856 69 17774736272428386682 23522609 53 18194431989422430248 23559900 14 18341604945489660865 2838139 119 11241968209228361383 3004659 81 18187358874380706689 335352 9 18413102880457385445 34797466 226 17418099845407049068 394071 54 15267044979281314434 397830 11 16916206918677876746 4015057 19 17676779767655311136 4073 2 18113624516642071938 4325135 7 18408605859955008252 437795 163 18264210382028832110 439807 62 18410574002600443291 4625314 4 18411702041670291100 497634 4 18335983082027309973 5104073 3 18060419140421116689 559249 180 18410290290647267799 5969126 39 17385434410537056461 6431902 208 18335703866530496435 6691757 9 17203337724275264387 67856867 119 18335988661316635932 99344 41 18337106770474342346 999808 66 17968669302168073995 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.1 23.54 3.02 0.71 23.41 0.36 0 6.05 1.12 -3.44 -0.09 0.43 0.02 -2.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1168.27 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 13 15 12 14 7 6 11 3 2 8 5 9 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.26 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.3 21 0.09 22 0.54 23 0.08 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.06 39 0.37 4 0.05 40 0.15 41 0.15 42 0.15 43 0.45 44 0.45 5 -0.51 6 -0.37 8 -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 10 1 1 donor 1 2 acceptor 1 3 donor 1 4 cation 1 5 acceptor 1 6 donor 5 4 7 8 9 10 rings 6 21 23 24 25 26 27 rings 6 7 8 11 12 16 17 rings 6 9 10 13 14 18 19 rings 27 0 0 0 1 1 0 0 1 16