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-2.1567 0.3848 -0.1897 -0.3305 1.3625 0.4159 0.1314 -0.8073 0.8983 0.1142 -1.1673 0.4506 0.275 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005B0B0A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.915 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.878 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17060621096448664764 10050765 1 18122627146109612256 10162869 55 18411417340687812037 10165383 225 18413107282418996896 10299344 5 18272369776045114142 10580692 12 18408886214372873133 106641 1 16486974002964131112 10674148 151 17894348878856281393 10883706 142 10809344439042561841 10904742 90 18202565086034077550 11135609 127 18261678193612442124 11315181 36 18131637790539866385 12013929 94 18201719596342348535 12089408 11 18131354090173977705 12144603 126 18201719544617812823 12522641 33 18407762534526532770 12643181 29 17313107484001364955 12838862 33 17749382689368899738 14117953 113 18114190735324048886 14118638 360 16081358614622755904 14251764 46 18411136943694820032 15061470 23 18412260640711500353 15065858 18 18040433313067214561 15183329 4 18412546488581577419 15264996 74 17988076816080581199 15347591 1 18121215381395046448 15510794 2 18041284339831761139 15840311 113 18273216430923778540 16120349 18 18410855490589188900 19315958 150 18342182146012539015 20771845 140 16988555755197609638 21362267 313 18269554940252048680 21792934 111 17531247283790934236 21792961 116 14273731855269663437 22224240 67 18410293627741982738 232437 2 18410856559645064327 23378982 100 16806464676237440099 24771293 8 18335146370942739981 249057 3 7853569102063540888 395649 100 18335983177091798099 4325135 7 18409167714596888274 4874694 18 18410011035989840315 59520757 100 17023478554750396330 59521120 56 17632003265164252062 6081469 158 14417847039240274022 6126387 218 18333449829534351869 6523845 18 13830130576863820321 6691757 9 17132122377228776327 67123 10 18343865523994413497 9663363 56 17240198842489204789 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 648.65 38.22 2.04 0.94 42.33 1.46 -0.01 -9.59 0.29 -2.64 -0.14 0.27 0.01 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1404.791 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 355.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 18 17 19 12 15 13 14 6 11 4 7 9 10 5 8 16 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 47 1 -0.08 10 0.03 11 -0.18 12 0.2 13 0.04 14 0.23 15 0.08 16 0.42 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 0.66 3 -0.65 30 -0.15 31 -0.15 32 0.63 33 0.28 34 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.5 6 -0.57 7 -0.57 8 -0.09 9 0.33 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 3 4 29 anion 5 1 7 9 13 14 rings 6 10 15 18 19 20 21 rings 6 13 14 22 23 26 27 rings 6 17 24 25 28 30 31 rings 33 0 0 0 1 1 0 0 1 1