54663350 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 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 7 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 18 18 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 39 16 17 19 9 11 17 13 14 19 16 22 37 17 23 40 10 13 28 12 15 29 12 14 30 16 31 32 33 18 34 35 20 36 21 21 38 41 24 42 43 25 44 45 26 46 47 27 48 49 50 51 52 53 54 55 1 1 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 5 13 10 28 2 1 10 9 12 15 29 1 1 11 5 12 14 30 1 1 12 10 16 11 31 2 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 44 45 46 47 48 49 50 51 52 53 54 55 1.2159 -2.7088 2.2573 0.0051 1.3042 -0.0242 -2.9241 3.6313 1.2654 0.0448 -0.0809 -0.7542 0.9979 -0.5172 0.483 -2.2232 2.3882 -1.3619 -0.4022 -1.7917 -1.3613 -4.3582 4.8673 -4.7719 5.3978 -6.2821 5.7036 2.1889 -0.5094 -0.1782 -0.627 0.7121 1.9186 1.1205 -0.3883 -1.7533 -2.4216 -2.4854 1.4815 3.7044 -1.6822 -4.8103 -4.7006 4.7093 5.5925 -4.378 -4.3253 6.3129 4.6703 -6.7058 -6.7564 -6.5339 6.135 6.4228 4.7983 3.5062 1.5589 -0.1025 -2.7795 0.6245 -1.2329 1.2681 0.5898 0.9431 1.889 0.4331 1.655 -0.388 -0.8892 3.3495 1.4856 0.3403 -1.7124 -2.4185 -2.9389 -3.2927 1.0956 0.3496 -0.3643 -1.0621 -0.5528 -1.3545 1.3901 1.6411 0.4269 2.5181 -0.2291 -0.9867 3.6445 4.0117 -1.4747 1.2334 -3.567 4.4399 0.9467 -4.2131 1.6966 1.4955 0.5228 1.0898 -0.7705 -0.954 -1.1943 -1.7968 -0.191 -0.0081 -1.6128 -2.3555 -0.6338 -1.3182 -2.3741 -1.1231 2.4531 -2.7515 0.4882 -0.999 1.1766 0.7416 -0.9355 -1.0623 0.8862 0.2424 -1.6509 0.2704 -1.174 0.0027 1.3083 0.9126 -1.6477 0.3003 -0.9144 1.2207 1.4507 1.0778 1.2308 1.1014 -0.2313 -1.307 -1.9754 1.9773 0.9116 -2.6976 -1.664 -0.3337 -1.2075 1.8956 2.0586 0.8479 -2.4284 -0.2024 -1.3874 0.4238 2.181 2.5207 1.0959 0.1384 1.8871 1.8194 1.5955 2.0435 0.2789 0.9986 -0.3321 -0.6334 -0.8453 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034218B600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.1887 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.827 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 70 18262521527720594157 10759866 29 17682974536910003889 11578080 2 17271742872510856432 12035758 1 18202284688730057434 12422481 6 18342463642411202091 12592029 89 15267345098136237872 12930653 34 17843971342956342369 13140716 1 18194122052197394433 13681431 1 17396946495359666140 14117953 113 18335137571509123597 14178342 30 18195540199007346697 14863182 85 18129961026295462869 14955137 171 18186809088238511808 15295992 7 16701726259257677338 15849732 13 18334012800186928777 16945 1 18259988197179941381 17980427 23 18128812126327605981 1813 80 17240484693731485302 21033648 29 18270379625624005409 21304304 249 18408327696482933691 22956985 138 18121225273032576131 23419403 2 17697041331692214612 23559900 14 17916607405012295420 23598288 3 17316733522888894384 25222932 49 17028562808655406379 266924 1 17831303074480419773 4340502 62 17489873708660454347 465052 167 18041574632365560145 563151 248 17131832075661275319 81228 2 17979597381915431674 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 512.25 9.26 3.55 2.11 1.61 0.17 0.66 1.98 -6.78 -0.85 2.71 0.76 0.1 -0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1070.934 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.3 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 9 12 13 7 5 15 8 14 16 10 6 11 3 4 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 28 1 -0.68 11 0.44 12 0.06 13 0.3 14 -0.03 15 0.28 16 0.57 17 0.69 18 -0.15 19 0.62 2 -0.57 20 -0.15 21 -0.14 22 0.3 23 0.3 3 -0.57 36 0.15 37 0.37 38 0.15 39 0.4 4 -0.57 40 0.37 41 0.15 5 -0.66 6 -0.47 7 -0.73 8 -0.73 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 26 hydrophobe 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 6 6 14 18 19 20 21 rings 8 5 6 9 10 11 12 13 14 rings 27 4 4 0 0 0 0 0 1 4