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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 2.326 -1.5177 3.4589 5.9096 -7.1267 7.3101 0.9511 0.0248 -1.4373 -1.9157 2.2891 0.4122 -3.4962 -1.1084 0.811 2.2854 -1.8395 1.0852 -4.063 -3.1947 -4.0143 -4.0187 3.5055 -5.5297 -5.2106 -6.0344 4.7786 7.1288 8.2307 -0.0249 -2.0033 -1.6615 0.6481 0.9188 -1.271 0.6722 0.5163 2.6951 2.8487 -1.8937 -1.0869 1.5335 1.699 0.1225 -3.6824 -3.0339 -3.7242 -3.5505 -3.7902 -5.1053 -3.5754 2.4985 -6.0397 -5.8058 -1.0103 -5.5724 4.8254 4.7716 8.2101 9.195 8.1194 0.408 2.9882 1.4086 0.4123 -0.8869 -1.4022 0.1659 -0.8331 -0.833 0.5755 -0.1663 1.6013 0.6386 1.6898 -2.1419 -1.7043 -1.893 -0.1194 -0.7435 -1.5848 1.0117 1.6527 0.3715 0.8917 -1.2349 -0.4504 -0.4317 -0.202 0.8115 -0.5119 -1.091 0.6788 2.2121 2.1267 1.6233 -2.7263 -2.7756 -2.0292 -2.2069 -2.8709 -1.9917 -1.0969 0.629 -0.102 -2.5262 -1.0405 2.0372 0.3608 2.6828 1.5894 1.4772 1.361 1.6728 1.0112 3.6372 -2.222 -1.1682 -0.9324 1.3167 0.3074 1.5331 1.8303 -0.1159 -0.8267 -0.0505 1.0725 0.2385 -0.1965 0.525 0.0633 -0.4063 0.5259 0.0084 -0.3555 0.3004 0.5457 0.6572 -0.9779 -1.7162 -0.7301 -1.6356 1.0551 -1.4008 -0.1668 1.184 -0.2368 0.7124 -0.006 0.0849 0.0179 1.5799 0.9714 -1.4702 -0.8742 0.8238 1.3829 -0.3694 1.3886 1.6206 -0.1364 -0.4823 -1.7669 -1.921 -2.2263 -2.2296 -1.9159 -2.5748 1.3131 1.8078 -1.1122 -1.5296 -2.3879 1.7546 0.611 2.2378 0.4007 -0.5036 -0.815 0.9674 -0.9509 0.1284 0.831 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017B71DA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.0644 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.945 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18048034073778222002 10165383 225 17060344015951634271 10299344 5 18343303673990339906 11315181 36 18201718474743668641 11524674 6 15985100825660657670 11991303 11 16298683771265355626 12166972 35 17530969107132497876 12236239 1 18409731763544823286 12553582 1 18339066160345264429 12741549 16 17167582705203230989 13140716 1 18268429212513383521 13224815 77 18261392218094755111 13583140 156 15647047187986769867 13782708 43 14057549104341354354 14251764 18 18342176678729667318 14787075 74 18113622313497623385 14790565 3 18339087081115548245 14849402 71 18339645667583085824 14856354 85 18272372013855165663 14955137 171 18336835294038929185 15183329 4 18411973655644735190 15461852 350 12468364552327408960 15849732 13 17748828527272020062 16087824 20 18339079273556431981 17349148 13 17822009800301869425 18336668 15 18040436602759644828 18608769 82 18335142041774156283 18681886 176 18260823834902540696 21150785 3 16008750225583825082 21267235 1 18335424577385638439 21298829 104 9367079860790597899 21521721 280 17704067435149602170 21792961 116 18114170900769352335 23035841 295 18272651255322151262 23402539 116 18412258446077436836 23522609 53 18196680516713577120 23559900 14 18201146746304511944 23569943 247 17898565377026535410 3009799 131 11600007634957333290 335352 9 18343860035326850989 34797466 226 17846785122778004508 350125 39 18412542090039122504 4093350 32 16415480498148972792 4258327 124 17023767731177675556 4325135 7 17312823788399915675 5104073 3 18265042557400720875 5265222 85 17417528159262976398 59755656 215 18412261706232336822 7226269 152 18272087180161301040 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.59 17.31 2.03 1.24 23.04 0.3 -0.14 -0.62 2.78 -1.03 -0.18 -1.04 -0.05 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1200.432 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 3 11 12 2 17 4 14 10 5 9 8 7 16 6 15 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.68 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 52 0.4 55 0.4 56 0.15 6 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings 29 7 7 0 0 0 0 0 1 10