6018993 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 8 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 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 9 18 20 19 21 5 6 22 23 7 24 25 8 26 27 9 10 9 11 12 28 13 29 14 16 15 17 18 30 19 31 20 32 21 33 34 35 36 37 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 7 5 9 10 12 28 1 1 8 6 9 11 13 29 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 0.0004 6.2858 -6.2859 -0.0014 1.2476 -1.2476 1.2711 -1.271 0.0002 2.4085 -2.4081 3.7504 -3.7501 4.5333 -4.229 4.2113 -4.5154 5.7893 -5.4987 5.4817 -5.7724 -0.0033 -0.0014 1.2808 2.1157 -2.1179 -1.2766 2.4057 -2.4045 4.1939 -3.6475 3.616 -4.1619 6.4503 -5.9296 5.8991 -6.4201 -2.2989 0.7677 0.7652 1.7167 0.9036 0.9008 -0.3941 -0.3953 -1.1397 -0.9166 -0.9172 -0.3342 -0.3354 -0.6948 0.5322 0.567 -0.6632 -0.1175 1.0539 1.0878 -0.0881 2.021 2.6343 0.6853 1.5333 1.5289 0.6808 -1.8524 -1.8506 -1.3993 0.8048 0.8658 -1.3412 -0.3604 1.7405 1.7997 -0.3062 0.557 -0.0572 -0.0594 -0.5464 -0.8585 -0.8626 -0.1061 -0.1073 0.1518 0.3762 0.3763 0.2266 0.2257 -0.8541 1.1894 1.168 -0.8779 -0.9503 1.0011 0.9814 -0.9737 0.5083 -1.1462 -1.9338 -0.6383 -0.6459 -1.9375 0.9308 0.9352 -1.6057 2.0636 2.0241 -1.6472 -1.7757 1.7223 1.6859 -1.8164 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005BD7B100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.109 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18114761368224687607 11045977 3 17988922314039172298 11089746 13 18131349717586060032 11646440 116 18340217349067175225 11796584 16 14996281409702866449 12011746 2 18410293618661418216 12107183 9 16767911112415271187 12166972 35 14189570862159001851 12236239 1 18131911551143474311 12507557 5 18259989292966080249 12516196 113 18409448098367238181 12616971 3 16009032825789577158 12788726 201 17458900448953145560 13533116 47 18040990688638954482 14251764 18 17312823784489875249 14528608 73 17989484130147841162 14933364 13 17561367283414194321 15048467 5 18202282502396212985 15142383 8 15647042759664465430 15183329 4 16630252437179941322 15788980 27 15554445197714207629 17834072 33 17060617806487781134 17980427 23 17775575243156610993 19489759 90 17132117935799269689 21150785 3 17632291302617913999 21236236 1 18261672558968563077 21298829 104 18338235943700353813 21641784 216 17459202793270634372 21792934 111 18115573860395013160 221357 26 17846782889031000752 22224240 67 18187366536919147099 23402539 116 17132112438014433365 23536379 177 16988846063998225422 23559900 14 17489297633608821035 23569914 2 16553635082248917176 23569943 247 18125165930985392162 23845131 108 17328016573553586748 26918003 58 16153709825483280673 300161 21 18409726253444959739 314173 85 18260550021614749317 34797466 226 16702306784111933821 34934 24 18260260858667879171 4072396 5 17821718421178177082 4073 2 18271806878053884750 4340502 62 15068621582782328944 4463277 17 18261112967257125692 5104073 3 17750803331411893792 542803 24 17703789215003837907 6328613 192 18336271253264249244 7226269 152 17530683208344610049 7495541 125 15285650914297355509 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 416.34 15.91 1.43 1.12 0.02 0.12 -0.02 -3.61 -0.17 0.04 -0.13 -0.05 -0.15 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 904.076 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.57 10 -0.18 11 -0.18 12 0.03 13 0.03 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.16 19 0.16 2 -0.62 20 0.16 21 0.16 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 5 0.14 6 0.14 7 -0.12 8 -0.12 9 0.54 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 2 12 14 16 18 20 rings 6 3 13 15 17 19 21 rings 6 4 5 6 7 8 9 rings 21 0 0 0 2 2 0 0 1 1