751653 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 45 8 8 8 7 7 7 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 1 1 2 -1 6 1 1 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 24 24 24 20 24 6 6 7 8 11 9 10 12 23 9 25 26 10 27 28 29 30 31 32 13 33 34 14 15 16 17 18 35 19 36 21 37 22 38 20 39 20 40 23 41 23 42 43 44 45 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 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 43 44 45 7.2989 -6.4181 -7.113 -0.7104 2.0013 -6.3039 -0.3791 0.3751 0.9121 1.6907 -1.9731 3.3302 -3.1173 3.6847 4.3539 -3.254 -4.0186 5.0093 5.6785 6.0063 -4.3137 -5.0783 -5.2258 7.5642 -1.1549 -0.2632 0.5084 0.1313 1.1617 0.7495 1.6214 2.4783 -2.2204 -1.8851 2.9365 4.1205 -2.5629 -3.9147 5.1947 6.4504 -4.399 -5.7695 7.3262 7.0602 8.6408 1.0515 2.4233 1.5207 -1.4718 -0.6692 1.5766 -0.4444 -2.4571 0.2876 -1.792 -2.1267 -0.2373 -1.1491 1.0836 -1.1106 -0.2088 -1.2021 1.514 -0.6803 0.6321 0.6971 -0.2961 0.6536 2.4053 0.3232 -0.8968 -2.969 -3.2231 0.9767 0.882 -1.423 -2.5541 -2.8808 -2.6559 1.7948 -2.1346 -0.1669 -1.9376 2.5449 -1.3709 1.4212 -0.3595 2.5929 3.1088 2.5667 -0.2756 0.8324 -1.0442 0.4306 0.0285 -0.0867 -0.564 0.5113 -0.19 0.9223 0.0909 -0.0474 0.0446 0.2917 -0.4662 1.0559 -1.0095 0.2149 -0.5429 -0.2023 1.0125 -1.053 -0.0421 0.0885 -0.6518 -1.5588 -0.4514 1.2575 -1.0066 0.7183 1.9538 0.9039 0.8494 -0.8677 0.6331 -0.7493 1.8931 -1.8022 0.4967 -0.8711 1.8188 -1.8896 1.141 -0.5829 -0.0293 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B782500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.6471 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.755 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17821449058373082033 10740516 88 12678024996861336077 10835480 77 18341894125869172104 10906281 52 17823147881759194158 11089746 13 18342453742257941787 11315181 36 17489592294013694041 117890 112 18410576210598742246 12236239 1 18342173354203713495 12633257 1 15719406044337851123 12838862 33 18262501650860199357 13288520 33 9655581807645035123 13668630 136 11959727170625653845 13690498 29 17559663127061225567 14123256 34 11239994573060954173 14556957 393 15410629132620138032 15048467 5 18408040714814304126 15183329 4 17418377978070502090 1577012 14 18411978061547944699 15778101 99 18408605876929499763 17780758 139 12035722116240614575 18222031 100 13110963115597143722 18608769 82 18338803424828305611 19427546 20 18342170125063806807 19784866 240 10663811988915560515 20281389 69 18113897147811367934 20505436 4 18340764859035738159 20526848 3 18408325483872850620 20621476 66 18334861627411131244 21033648 144 18187638082095194639 21033648 29 18337385049725859728 21150785 3 16988843921136501550 21298829 104 18409731759377034796 21307412 95 12966830340284507589 21424621 283 18335139799795426810 21623969 137 12107782999859617856 21682296 61 10015586120565834143 22224240 67 17458345247500099307 22288116 15 17632004347769459847 23559900 14 17917706945987222776 270888 7 18409166576498990321 2838139 119 18343300404871472096 293599 30 18334576845309901354 300161 21 18412262843992280154 4073 2 18261396697682984746 4340502 62 15357694189542066330 44880568 143 14405188347972165794 465052 167 10809338941405217418 5104073 3 16082226266915132244 5385378 56 17967530125752597034 543368 44 18411135832121171255 5718773 13 10087650282110365860 59682541 52 16773796983221637830 6327066 14 18410290303141903279 6328613 192 18341896302937835712 636775 72 18340203085391770192 636775 8 8502110582275291440 7970288 3 9655573007146470657 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.36 20.55 2.36 0.95 6.07 0.17 0.01 16.77 -2.68 -0.42 0.36 -0.95 -0.05 -0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 982.593 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 5 3 15 10 7 4 11 6 9 17 13 8 14 16 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.36 10 0.37 11 0.41 12 0.1 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.52 20 0.08 21 -0.15 22 -0.15 23 0.13 24 0.28 3 -0.52 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 5 -0.84 6 0.91 7 0.27 8 0.27 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 5 cation 6 12 14 15 18 19 20 rings 6 13 16 17 21 22 23 rings 6 4 5 7 8 9 10 rings 24 0 0 0 0 0 0 0 1 1