44368 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 6 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 21 2 3 4 7 8 5 10 9 11 6 15 9 13 12 16 14 17 22 12 23 14 24 25 18 21 26 20 27 19 28 19 29 20 30 31 32 33 34 35 1 2 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 30 31 32 33 34 35 0.4985 1.9149 -0.3511 -0.0552 -1.778 -2.3065 2.4996 2.7523 -1.4436 0.2793 0.7875 1.6692 -3.6965 2.1732 -2.7172 3.8965 4.1458 -4.5865 4.7134 -4.0965 -4.299 -1.8331 -0.3023 0.3723 2.09 2.7941 -2.3926 4.3608 4.8031 -5.6615 5.7937 -4.7821 -3.9995 -3.9994 -5.3946 -0.1316 0.0106 1.0067 -1.4302 0.8257 -0.489 1.2954 -1.1315 -1.5898 2.2721 -2.55 2.4155 -0.701 -2.4036 1.8885 1.4267 -0.9724 0.3683 0.2992 1.6644 -2.0739 -2.6065 3.1906 -3.5562 3.419 -3.297 2.9259 2.4106 -1.8395 0.2109 0.4114 2.5068 -2.6277 -2.6269 -2.0421 -0.0002 -0.0001 -0.0001 -0.0002 -0.0002 -0.0003 0 0 -0.0003 0 0.0001 0 -0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0003 0.0005 -0.0004 0 0.0002 0.0001 0.0002 0.0003 0.0001 0.0001 0.0003 0.0002 0.0005 -0.8957 0.8971 0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000AD5000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.205 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.526 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18411692188630101019 10411042 1 17545883724380956359 10608611 8 18409446960332513589 10616163 171 18411983580934328487 10863032 1 18411981325680547305 10967382 1 18410856516953880196 11471102 20 18410570669473654516 11578080 2 16880181213840116006 11806522 49 18409448119752182951 12011746 2 18410294700914010404 12403259 226 18339356487160187249 12403260 363 18337666537360598863 12838862 33 18339059546048474128 13132413 78 18413107242804448957 13140716 1 18338791209175859482 138480 1 18122624946954669698 13862211 1 18410288108334798794 14223421 5 18410013226058774647 14790565 3 18337117881644609316 15196674 1 18410855464665767686 15442244 35 18267585693615297761 15536298 74 18342739593985623182 1601671 61 18410856538518504392 16945 1 18266741478959228102 17492 89 18411700980666338327 1813 80 17167867443405260580 19591789 44 18411136986655068518 200 152 18131346423683747437 20028762 73 18057883739285007047 20691752 17 17603867784241032179 20905425 154 18196655099212111740 21267235 1 18411146830773170262 21279426 13 18339082558430083302 21421861 104 17753046098998734226 221490 88 18409174328530182051 2334 1 18410855460165098048 23366157 5 18041564620401673362 23402539 116 18342450448413723342 23559900 14 18197494022326625646 2748010 2 18410858776291281310 335352 9 18266740186163529428 34934 24 18338229358507218775 350125 39 18410859901720620273 3545911 37 18410293593028933413 3680242 22 18190741934062359962 4214541 1 18410856547098032385 4280585 95 17695356867427148782 474 4 18040439914194623564 5104073 3 18410855455843757954 59755656 215 18408602539924222037 6138700 20 18338520725638072774 7364860 26 18340768156567470094 9709674 26 18410017645327375827 9981440 41 17327736704820454512 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 432.17 8.64 2.86 0.62 2 0.25 0 -0.17 0 -0.05 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1014.387 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 10 -0.15 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 -0.15 21 0.14 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 6 1 2 3 7 10 12 rings 6 1 2 4 8 11 14 rings 6 1 3 4 5 6 9 rings 6 2 7 8 16 17 19 rings 6 5 6 13 15 18 20 rings 21 0 0 0 0 0 0 0 1 1