4593 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 8 7 7 7 7 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 2 2 2 3 3 3 4 4 5 6 6 6 7 7 8 9 10 11 11 12 12 13 14 14 15 15 16 16 16 18 17 9 10 14 8 17 24 10 18 19 7 9 11 8 12 16 20 13 13 21 15 22 23 18 25 17 19 26 27 28 29 2 1 1 1 1 1 1 2 1 3 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 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 4.7564 -2.8655 2.6391 -4.8013 4.4642 -0.7099 0.7171 1.2674 -1.4953 -3.5068 -1.3674 1.6212 -2.6928 -3.8309 2.9513 0.5334 3.5432 -5.0077 3.7844 -1.1143 -0.7444 1.1603 -3.1495 3.0076 -3.6039 -0.55 0.8727 0.7249 -5.9947 -0.8113 0.2541 -1.6997 0.4506 2.7929 -0.1459 -0.3436 -1.57 0.0632 0.245 -0.1599 0.8058 0.0254 0.4797 0.7018 -2.8827 -0.6554 0.597 1.8532 0.0928 -0.3279 1.7829 0.0095 -2.6393 0.5356 -2.777 -3.5507 -3.3706 0.7794 -0.3107 -0.6481 -0.2039 0.4535 0.0359 0.2679 0.0962 -0.0692 -0.8104 0.5846 1.5812 0.1161 1.7301 -1.5961 -0.0148 -0.1423 -0.1888 -0.8946 0.0132 -1.826 2.4549 0.2474 2.7134 -0.3252 -2.6519 -0.0402 0.6569 -1.1043 -1.2937 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000011F100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 45.9244 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.635 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18411420592447189430 11543360 7 18341321250225107471 11725454 13 17822554097333610985 12119455 92 18261106383135505858 12236239 1 17561082471121280947 12403259 415 18187092766522713641 12616971 3 17917999351740155825 12633257 1 15502370166612215996 12730499 353 18261115153901959491 13583140 156 17821730554645437498 13631057 29 17913196844244245927 13760787 19 17989481897550733607 13760787 5 18131356306018536201 14251757 5 17271994656552827855 15219456 202 18113904870246994675 15342168 16 18263928907031185084 15375358 24 17967248702357256181 16752209 62 16271634574056306327 1813 80 17556593054083123174 18186145 218 18342184375200155582 192875 21 17989207032085638616 19862831 5 17703789215024852527 200 152 18130504141725985923 20279233 1 17822300045929002091 204376 136 18338800116790363978 20612939 158 18342741819206197412 20645477 70 18411139108669872494 21033648 29 17748823012133312533 21065201 7 16443351952905662803 21499 59 18341613749760485038 21709351 56 18200033919671417788 2255824 54 18272091535342827502 23402539 116 15984816000335154885 23557571 272 17313401014866820523 23559900 14 16950566519749451762 29717793 49 17489588918027202077 3060560 45 18340486677839650718 474 4 18343021112138808256 495365 180 18336816550727419760 5104073 3 18334577970564648275 57096353 35 17417809560634431253 633830 44 17987822746597952624 77492 1 17561085765482542403 8272917 22 18198910218998898743 9999458 23 18260267443585687662 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 365.22 9.87 2.02 1.19 1.73 0.4 0.23 -4.49 -1.65 -3.19 -0.16 1.57 -0.07 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 808.666 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 195.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 0.14 11 -0.15 12 -0.15 13 -0.11 14 -0.3 15 0.08 16 0.14 17 0.62 18 0.08 19 0.49 2 0.33 20 0.15 21 0.15 22 0.15 23 0.15 24 0.37 25 0.15 29 0.15 3 -0.54 4 -0.57 5 -0.56 8 -0.03 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 3 donor 1 5 acceptor 3 2 4 10 cation 5 2 4 10 14 18 rings 6 2 6 9 10 11 13 rings 6 3 7 8 12 15 17 rings 19 0 0 0 0 0 0 0 1 2