9570327 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 8 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 4 -1 6 -1 8 -1 10 1 12 1 14 1 1 1 2 2 3 4 5 6 7 8 9 10 11 11 11 12 13 14 15 15 15 16 17 18 18 19 20 22 22 23 23 24 25 26 16 33 22 24 21 10 10 12 12 14 14 17 13 21 29 19 26 24 16 18 21 17 20 19 27 20 28 23 26 25 30 25 31 32 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 13 -1 11 26 32 22 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 -3.0741 4.8827 -0.6702 -6.6705 -5.4784 -2.4715 -4.6196 8.3673 7.0486 -5.5793 0.3699 -3.4997 1.6058 7.2029 -2.0527 -3.1819 -4.4165 -2.158 -3.3927 -4.5219 -0.7531 3.9647 4.5223 6.087 5.9194 2.5695 -1.2877 -5.4831 0.3129 4.0128 6.7019 2.3793 -2.1459 2.533 -0.5123 2.1729 0.7271 2.5684 -3.6864 -3.5517 -0.2229 -1.8619 1.3214 0.2839 -3.0142 0.8057 -0.6929 0.4066 1.1748 0.5551 -0.9813 -1.601 -0.8328 1.0318 0.3953 1.5466 0.0792 1.3465 0.0093 -1.5808 -1.3191 -0.6347 2.4287 2.0441 -1.0045 2.8116 -0.1234 -0.3024 0.9395 -0.684 -0.5979 0.4928 0.061 -0.2517 -0.8791 -0.5179 0.0974 0.2376 0.2823 -0.4169 0.2481 -0.0355 -0.2283 0.3389 0.146 -0.1376 0.4531 0.0757 0.5242 -0.0884 0.4195 -0.0529 0.5922 -0.2875 -0.3306 0.8847 0.6833 -0.452 -0.0862 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0092081700000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.3826 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.467 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18336825291988712853 10369192 42 13623530138844723395 10411042 1 18048598424646187243 10835480 77 18342733065915668480 11045977 3 18272646883151127616 11315181 36 17561083613640779704 11524674 6 17632574954974719847 11719270 70 18060134298670197462 11796584 16 18411418406477978874 12643181 29 18411133632729007922 12788726 201 17917144971266119745 13533116 47 17313657145542289448 13540713 4 18126270081820614545 14461889 52 18198334243200700224 15183329 4 18409165472692402016 15230672 131 18262513685269022066 15927050 60 18410568462779245579 17844677 252 18339087081220926464 21267235 1 18335142038016492475 21315759 40 14045740418210456868 21315764 119 18336830801676911924 21623969 137 17418383502089704054 220451 1 17821442448507967456 23559900 14 18341886445808803513 23576562 1 17750226067282067277 249057 3 18186801387636722965 3004659 81 18407757032804996520 335352 9 18410289212500051333 3545911 37 18409165489434752200 4073 2 18261114119099645482 4214541 1 18410011052452096416 44802255 64 17167850943111632455 5104073 3 18131634500230927728 559249 180 18408603673379070819 58902169 19 17603874407929871006 59755656 215 18339081493426068646 59755656 520 18259980453264229439 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 457.34 20.49 3.04 0.72 32.96 2.53 -0.01 1.87 4.35 -5.39 -0.23 0.06 -0.06 1.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 993.006 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 6 8 14 5 10 9 13 11 1 12 4 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.53 10 0.91 11 -0.37 12 0.91 13 -0.51 14 0.96 15 0.09 16 0.08 17 0.13 18 -0.15 19 0.13 2 -0.28 20 -0.15 21 0.54 22 0.05 23 -0.15 24 0.22 25 -0.15 26 0.47 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.06 33 0.45 4 -0.52 5 -0.52 6 -0.52 7 -0.52 8 -0.52 9 -0.52 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 donor 1 11 donor 1 13 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 acceptor 1 8 anion 1 9 acceptor 5 2 22 23 24 25 rings 6 15 16 17 18 19 20 rings 26 0 0 0 1 1 0 0 1 13