53301241 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 38 39 40 41 42 43 17 8 8 8 7 6 6 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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 13 13 15 15 16 16 17 17 18 18 18 19 19 20 20 22 22 23 24 24 24 25 25 25 21 12 24 12 14 7 14 18 7 8 10 12 9 26 11 27 28 11 15 13 17 16 14 19 20 29 21 30 22 31 32 33 34 23 35 21 36 23 37 38 25 39 40 41 42 43 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 6 7 10 8 12 2 1 7 5 6 9 26 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 38 39 40 41 42 43 -5.9265 2.5215 1.5157 1.4371 0.4996 0.3371 -0.2016 -0.8676 -1.6636 0.7672 -2.0391 1.5061 1.021 0.9905 -2.6015 -3.3466 0.9549 0.6247 1.3925 -3.9207 -4.2911 1.3262 1.5345 3.702 4.7275 -0.133 -0.9186 -0.8992 -2.3349 -3.6197 0.8204 -0.3676 1.1346 1.2067 1.5882 -4.6597 1.4559 1.8248 3.4534 4.105 4.3304 4.9722 5.6449 0.2953 -1.2381 -1.7952 0.8934 -0.7806 -0.4673 -1.1578 -0.572 -0.7829 0.9686 -0.4663 -1.247 1.4242 0.5021 -0.7725 -0.1382 1.8706 -1.8007 2.7602 -0.429 -0.1153 3.1963 3.6436 -1.9473 -1.8439 -2.25 -1.5474 0.2093 -1.0237 0.0961 1.5488 -2.1559 -1.4144 -2.6346 3.1306 -0.4153 3.8752 4.6741 -2.9996 -1.5082 -2.2614 -0.7957 -2.3771 0.5488 0.4776 2.4813 -2.9637 -1.6634 0.8452 -0.4437 1.8339 -0.4058 0.5788 0.9049 1.3875 -0.7244 -1.8867 -1.4261 1.2236 1.6437 -2.6991 -0.9497 -1.1185 0.1973 1.4158 0.1178 0.8669 -0.2419 -0.3351 2.3328 2.5969 -2.4462 2.2478 2.6734 -2.9863 -3.5852 -2.2955 -1.9529 -1.9164 2.2534 -0.0636 1.0443 1.7862 -1.1732 -0.4432 0.0221 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D4FF900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.734 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.751 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17102609371192068617 10863032 1 18054777657484658471 10948715 1 17911800494087858821 11578080 2 17607274178923077033 11582403 64 17627224903261419800 11640471 11 17838030947755663201 12788726 201 18046337536127315898 13132413 78 18189898608491017280 13134695 92 18409444778141110484 13149001 5 18187655746747238978 133893 2 17611704128699149170 14817 1 13248651442953362002 14955137 171 18410301276319718515 15163728 17 17756156935169324053 15238133 3 18191885430967353921 16945 1 18261936540184150720 17980427 23 17202746185800507465 17980427 26 18053649558977268484 1813 80 18271530784375485118 18981168 100 17896612875907368033 20600515 1 18189067399360066350 21330990 113 17274259414483031310 21756936 100 17325208923161477836 23175994 123 18188495674666899739 23352939 185 17386581154426321646 23419403 2 18189591913798771172 23559900 14 16877665678087526235 238 59 17414461646728632445 5845 1 11750826708610044872 5895379 119 17631186186295928041 6823239 73 16153431666553683897 9981440 41 17548684640005227288 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.77 7.02 3.02 2.4 8.73 3.16 0.81 -2.49 -1.26 -3.79 0.07 -1 -0.64 -0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1086.711 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.6 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2011.04.04 1 10 3 9 4 8 2 11 5 7 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.18 10 -0.14 11 -0.14 12 0.66 13 0.09 14 0.54 15 -0.15 16 -0.15 17 -0.15 18 0.3 19 -0.15 2 -0.43 20 -0.15 21 0.18 22 -0.15 23 -0.15 24 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.66 6 0.2 7 0.44 8 0.14 9 -0.14 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 6 1 3 acceptor 1 4 acceptor 5 6 7 8 9 11 rings 6 10 13 17 19 22 23 rings 6 5 6 7 10 13 14 rings 6 9 11 15 16 20 21 rings 25 2 2 0 0 0 0 0 1 1