8275 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 8 8 8 7 7 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 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 16 16 10 11 15 10 15 28 11 15 29 7 8 10 11 9 12 17 14 18 19 13 20 21 22 23 24 25 26 27 16 30 31 32 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 7 6 9 12 17 3 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 0.6239 -0.2823 3.2426 1.871 1.418 -0.2838 -1.2601 -1.0471 -2.3262 0.7682 0.2734 -1.8664 -3.3032 -0.1078 2.2376 0.0422 -0.7143 -1.7655 -1.6162 -2.922 -1.8761 -2.5645 -2.4578 -1.1365 -3.9599 -2.7744 -3.9421 2.522 1.7351 0.4702 0.7334 -0.5134 -1.5081 0.4715 1.9052 0.2631 1.2525 -0.2036 0.7743 -1.4637 1.2249 -0.5771 0.5036 0.1157 2.2455 -2.4959 1.2019 -3.7098 1.6673 -1.2636 -1.9154 0.3857 1.7212 -0.6933 0.8609 -0.2298 2.618 3.1022 1.8068 0.1244 1.8429 -2.2572 -4.4229 -4.0148 1.8054 -2.3552 0.2092 1.0503 -1.0277 -0.0262 0.652 -0.4595 -0.3591 1.0134 -1.2575 1.8898 0.2071 -0.9885 0.0934 -0.4468 0.988 -1.2619 0.358 -0.7299 -1.222 1.6607 2.4366 2.6229 -0.5863 0.6367 0.9792 1.8181 -1.7916 -1.8775 -0.8829 0.433 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000205300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.1737 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18268716012932711693 10702982 57 18341041990892332740 12138202 97 17988086706756279988 12423570 1 12159669803703260175 12725867 57 17405991751987378965 13024252 1 15937790008279469532 13132413 78 16977328443526909120 13380537 58 18341622567317937404 14617773 55 17901933464050142616 14817 1 11109776197983921221 15906896 17 18117287066714047955 16945 1 17679325184196271184 20473742 2 18122908620595706214 20511035 2 18041289789380329392 21524375 3 18334573559644186768 23419403 2 16602448966331444834 430814 3 18411971447377319800 576247 118 17185308738785149055 5845 1 9765316898880691419 7364860 26 18052543170948101793 81228 2 17768264757197990587 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 301.7 3.4 3.04 1.68 4.07 0.6 -0.02 -0.79 0.43 -3.39 -0.43 0.04 0.12 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 619.325 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 171.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 16 12 18 8 4 9 14 20 13 5 10 6 11 17 19 2 3 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.57 10 0.57 11 0.57 14 -0.29 15 0.69 16 -0.3 2 -0.57 28 0.37 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.49 5 -0.49 6 0.12 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 12 hydrophobe 1 13 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 4 5 6 10 11 15 rings 16 1 0 1 0 0 0 0 1 5