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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 3.5431 -3.7653 2.6772 2.278 -1.9777 -0.9119 -6.6147 0.541 0.976 1.9137 -0.6331 0.2973 -0.9497 -2.1472 1.1348 3.4489 4.6252 0.3465 4.5446 5.9097 -2.3595 -2.4191 6.0725 2.4703 -2.0242 0.8355 -3.8492 2.9701 2.1638 -4.6754 -4.4041 -6.0391 -5.7801 1.8022 1.0059 0.4852 1.8908 2.5453 -0.5939 -0.4994 -3.0254 4.8586 3.9777 4.2093 6.709 5.75 -2.0671 -1.8403 6.6508 6.4579 -2.2869 -1.7694 3.1202 -1.7837 -2.9415 -2.1657 0.1657 4.0018 -3.9303 -4.2759 -3.791 -6.7265 -6.2622 2.3733 1.4819 0.9558 2.5737 0.0396 -5.3741 1.8655 1.2644 -2.3289 1.2911 1.0498 1.6221 1.491 1.7932 -0.4898 -0.9682 -0.1699 -1.5777 2.3036 2.4284 -2.7282 3.5434 3.1139 1.5455 -0.3126 3.6949 -1.7303 -3.2438 -4.0152 1.4564 -3.0124 -4.1365 2.4844 0.3459 2.3547 0.3118 -6.4858 0.9194 2.5467 2.3483 0.7093 2.8671 1.7389 -0.571 1.4504 4.4285 3.2364 2.4435 3.8787 2.5685 0.8927 3.0547 4.7157 -1.3467 0.3119 -0.8711 -3.9495 -2.7127 -3.7697 -4.855 -3.1231 -0.0649 3.3644 -0.4736 3.1286 -0.532 -7.3878 -6.5847 -6.4487 2.1542 -2.8419 0.7352 0.3855 -0.7587 -0.5882 1.1953 -0.4017 0.9719 -0.9649 -1.0899 -0.3874 -0.7066 -1.1063 -0.043 0.9518 -0.0331 -0.1844 -1.0966 0.4776 0.6241 -2.6083 -0.9425 0.3829 -0.7327 0.0694 0.8237 0.6396 0.4835 0.383 1.45 0.5909 1.6101 0.5573 1.8098 1.2898 -1.645 -1.3945 -0.8638 -2.1776 -0.5938 -0.4823 -0.7851 -2.0906 0.8042 1.2466 0.8984 1.3377 -1.6186 -0.9985 -2.9447 -3.229 0.5153 -1.5324 -0.9862 0.2155 -0.0652 0.9645 -3.7944 -0.1094 1.8094 0.2657 2.0926 0.8009 -0.4856 1.2516 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CD400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.614 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.153 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18130230329367492841 10165383 225 18340777030013063273 107951 10 18198915879850210700 1100329 8 18341331102964753314 11007060 377 17913212241137694504 11136131 41 18334573551149523051 11297750 10 17608656003231212069 11445158 3 18124867967728167149 12788726 201 17544771482427105388 12977781 61 17824010920555524043 13140716 1 18410572903089231138 133893 2 18194655134436679415 13540713 5 18058993018163117039 13757389 114 17759826010092727380 14400156 96 18336553720953872877 14790565 3 18265619951709160800 14955137 171 17982175508859817887 15230672 131 18336554915307371324 15324884 4 17387123179425749615 15927050 60 18341899627121346606 16090146 7 18119522395491696749 18785283 64 18335702685371687920 19319366 153 18342179964079338596 20505436 4 18060143158728539853 21120745 212 16966344855173915612 21756936 100 18200597032812874093 21796203 349 17836956419694504115 23559900 14 17898021144550495349 249999 5 18339085890897501849 25147074 1 17988064635357053133 283562 15 18052524771297870951 3178227 256 18337394838510202122 3411729 13 18411144610333211153 38570 142 18059027149635890557 4403749 210 18120094137412614417 5265222 85 18050581921646750584 563151 40 18268724968134748048 57527295 17 17560519637775776148 59755656 520 18340209716551821084 6679774 75 18260541217934321138 6691757 9 18049978255830417464 6697151 62 17686036320273982551 6703917 75 18194143994964705152 9555976 147 17546417426641275992 9896288 288 18123762103870880563 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 662.17 12.04 7.32 1.67 6 13.19 -0.72 -17.29 3.58 -10.72 1.49 1.42 -0.57 -2.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1450.126 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 360.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 16 17 8 14 12 23 9 6 11 18 4 13 15 3 5 10 20 19 2 7 22 21 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.57 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 16 0.58 17 0.05 18 -0.15 2 -0.68 21 0.41 22 0.28 24 -0.15 25 0.26 26 -0.15 27 -0.14 28 -0.15 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 0.16 33 0.16 34 0.28 4 -0.51 5 -0.81 53 0.15 57 0.15 58 0.15 59 0.4 6 0.05 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.62 8 0.16 9 0.22 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 6 cation 1 7 acceptor 4 17 19 20 23 rings 4 4 8 9 10 rings 5 6 12 13 15 18 rings 6 15 18 24 26 28 29 rings 6 5 8 11 12 13 14 rings 6 7 27 30 31 32 33 rings 34 1 1 0 0 0 0 0 1 1