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-4.9545 4.7794 1.0347 -0.1643 1.8958 2.1036 4.2242 3.8964 1.7267 2.7328 2.8126 1.2715 -0.5179 -0.9284 3.279 2.5354 -0.6215 -2.4882 -2.9515 5.2414 -3.7001 -2.5267 5.5769 -4.8833 -3.5747 -4.7653 5.7505 3.9111 0.0317 -1.0641 0.35 0.7637 -0.0442 1.2409 1.6817 1.0457 -0.7023 0.0778 1.4997 1.7942 -1.4529 -0.7938 -0.1197 2.0528 0.7683 -1.2148 -1.707 0.4709 -1.8709 -0.8325 -1.9752 -0.1119 2.0599 1.733 2.7037 1.8219 0.6553 -1.3754 2.3563 1.1553 1.8728 2.7303 1.0912 -2.2035 -1.6197 -1.5688 2.7878 2.4907 0.1829 -0.766 -2.0115 -1.7154 1.1463 -2.4453 -2.5527 -2.1716 -2.0016 -1.1987 0.8411 -0.9381 0.3158 -0.2688 -0.0501 1.0652 0.8278 -1.6709 -0.7332 -1.9597 1.1656 0.3395 -1.5758 -0.5326 0.789 0.3476 -1.1828 1.029 0.7886 -0.2106 0.4769 2.3351 0.9695 -0.7779 2.1331 0.6719 0.5113 1.7759 -2.3378 -1.5223 -2.8101 -2.3823 1.4999 2.0077 -0.4556 1.0291 -2.1648 -0.0242 1.6509 -0.7093 -2.0115 -1.6159 0.4299 1.4264 0.5558 -0.7603 2.776 2.9841 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009936EE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.302 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.705 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17774158977395018026 11132069 177 16917344835807975485 11578080 2 18190718943008362284 11796584 16 18187642453686079851 12236239 1 18336275574058981740 12403259 415 16487256534887990120 12422481 6 17917439670520675387 12553582 1 18060418014638238909 12596602 18 18411131408204662770 12633257 1 17274814791970941619 12670546 177 10809341135432158339 12788726 201 18271821102600135913 12839892 36 18201434736108625359 12892183 10 18128805370781594114 13009979 54 18337679607468644980 13103583 49 18264485075346868450 13140716 1 17631446937722488919 13224815 77 17918277579853634965 13533116 47 18040437715276960659 13583140 156 18338778057769981068 13675066 3 16702300139855341452 14178342 30 17558843796770065096 14251764 38 12031249276752930331 14341114 176 18271813435888014841 14341114 328 18273496788232630443 14790565 3 17051606441300373889 14848178 5 17750499707684593674 15163728 17 12606542464119223402 15196674 1 17775007942105374061 15342168 16 13182727169857388634 15475509 35 18333444356896951282 15788980 27 18040435503822327869 16945 1 17703796877088617165 17349148 13 18335144189125473911 17857418 61 18408316679379980051 1813 80 17896325723152716830 19784866 240 17822292344720324451 19862831 5 12324239481732355589 200 152 16081087121529628437 20261772 1 17489591185959565575 20645477 70 16226047812250621622 21069387 34 17676493830085591705 21267235 1 17988378021381538741 21344244 181 15864079792994721747 21421861 104 18272085028614547498 21637258 2 17531520993482026146 21792934 111 17917158187597498195 22122407 14 12966864446039816179 22182313 1 17274270413461766581 23366157 5 18052253200742935785 23503953 91 16917066698215999923 23557571 272 17489041369895108261 23559900 14 17559411157638770134 2748010 2 17129875915236169628 2838139 119 11383246662048253826 3004659 81 18410302405942921077 3060560 45 15357697509151021792 3286 77 18334852801506558632 33382 64 17749113300778488755 3472631 163 11527945660274082547 34797466 226 13984675745004835646 350125 39 17846508066420912008 3886686 26 17262158021571754114 4072396 5 18060420205641271935 4340502 62 18262233430621445472 46194498 28 15430325762218764342 465052 167 18342464754570120911 474113 269 18268971147577428423 495365 180 14405191676914554892 5104073 3 18201999923692224049 5374978 207 18131356327609267601 58807428 26 17561358474331165302 70251023 43 17095241410424529852 7064713 232 16558752342924490695 7097593 13 18124313800825174798 76465 3 17895471428065796586 7970288 3 17679853822363763178 960060 61 13262393349846891842 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.59 10.82 2.09 1.74 4.73 0.06 0.12 -5.96 -4.74 -0.27 -0.67 -1.69 -0.28 -1.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1001.121 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.68 10 -0.14 13 0.14 14 -0.15 15 -0.14 16 0.14 17 -0.14 18 0.14 19 -0.29 2 -0.57 20 -0.14 21 0.06 22 0.49 23 -0.3 3 0.14 30 0.15 38 0.15 41 0.4 44 0.15 45 0.15 48 0.15 49 0.15 5 0.28 6 0.14 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 23 hydrophobe 5 3 4 5 7 8 rings 6 15 17 18 20 21 22 rings 6 3 4 6 9 10 14 rings 6 6 10 12 15 16 17 rings 23 4 4 0 0 0 0 0 1 5