1748303 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 16 8 8 8 8 7 7 6 6 6 6 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 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 8 8 8 9 9 11 12 12 13 13 13 14 14 14 16 18 18 19 19 20 21 21 22 22 23 23 24 24 24 25 26 26 27 27 28 28 28 29 29 30 30 31 32 32 32 10 11 7 20 17 28 15 17 10 15 33 16 9 11 12 10 17 14 18 19 15 16 20 34 35 36 21 22 37 23 38 24 26 27 25 39 25 40 41 42 43 44 29 45 30 46 32 47 48 31 49 31 50 51 52 53 54 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 -0.3719 3.9806 -3.3688 2.2362 -1.611 0.6249 4.9391 -2.7383 -1.8451 -0.5314 -2.0633 -4.1675 2.9846 -2.6006 1.9357 4.3033 -2.232 -4.7484 -4.9747 2.8034 5.0037 -6.1366 -6.3629 1.6765 -6.9438 5.0328 5.6496 -3.8098 5.7111 6.328 6.3588 -5.062 0.4928 -1.819 -3.3003 -3.1349 -4.1338 -4.538 -6.589 -6.9914 1.0652 1.0452 2.0391 -8.0246 4.5324 5.6342 -3.0223 -4.0247 5.7348 6.832 6.8869 -5.8548 -4.8693 -5.4227 1.9285 -2.9795 -1.5646 1.1604 -2.4624 -0.4749 -2.0847 0.9996 -0.1077 0.257 2.1684 0.9836 -1.0357 3.5338 -0.002 -0.9131 -1.465 1.2027 0.7483 -2.3257 0.2603 1.1866 0.7324 -3.1338 0.9517 0.5704 1.0818 -2.8857 1.7076 2.2188 2.5317 -2.7889 -1.4471 4.27 3.5441 3.8775 1.3866 0.5748 1.3561 0.5489 -3.4912 -2.5742 -4.0158 0.9387 -0.0615 0.8521 -3.4007 -3.4403 1.9516 2.8608 3.4172 -2.2664 -2.2117 -3.7824 -0.7132 -0.6762 0.8901 -0.8165 -0.2762 -0.3463 -0.2162 -0.3074 -0.1803 -0.3766 -0.597 -0.1674 -0.5108 -0.8082 -0.5633 -0.1262 0.1179 1.0817 -1.2804 -0.8488 0.3267 1.2176 -1.1445 -1.3347 0.1046 1.6845 -0.5948 1.2235 2.1231 -0.1561 1.2028 2.0686 -0.0902 -1.0241 -1.6507 0.084 1.9598 -2.2611 2.1904 -2.011 -0.5009 -2.0313 -1.874 0.2106 2.4144 -1.6575 1.7845 0.3035 3.1812 -0.8726 1.5443 1.5231 2.9788 2.349 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001AAD4F00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.3525 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967250914387090196 10165383 225 18341893014127153588 10835480 77 18411417327797485681 10906281 52 18411145752693953980 12035758 1 18261407641696822905 13140716 1 18335431209516867413 13533116 47 18130224844308302286 14068700 686 18340487772576172325 14294032 229 18128252501327452006 14347332 77 8070039869002903192 14461889 52 18409165545395863082 17980427 23 18041557069970077868 1979834 28 18409167697654779660 21033648 144 18411132524700967789 21033648 29 18059281189247452424 21130935 74 18341616975945971939 21859007 373 17459454568823000957 22122407 14 16988567883446171601 22149856 69 18338533945431437009 23522609 53 17418107502716637841 23559900 14 18336555923743795934 24771750 20 17899427668371850101 3383291 50 18113908186975195571 3882209 13 17403166496720938451 394071 54 18411422812798277104 4058900 60 13901643917268631869 4073 2 18335704961393397779 4093350 32 17131838646781928876 5104073 3 18409450276121509538 6004065 56 18341321293227878989 9962374 69 18270949138793947774 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 628.96 18.25 3.75 1.49 3.5 1.68 -0.68 -7.21 -5.53 0.39 0.04 -0.05 0.16 3.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1368.444 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 345.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 5 26 32 31 25 10 16 30 14 7 22 27 23 33 12 6 8 9 15 21 17 11 29 19 24 18 20 13 28 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.08 10 0.1 11 -0.14 12 0.05 13 -0.09 14 0.18 15 0.72 16 0.23 17 0.81 18 -0.15 19 -0.15 2 -0.02 20 -0.04 21 0.05 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 -0.15 3 -0.43 30 -0.15 31 -0.15 33 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.49 7 -0.41 8 -0.05 9 -0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 8 9 10 11 rings 5 2 7 13 16 20 rings 6 12 18 19 22 23 25 rings 6 21 26 27 29 30 31 rings 32 0 0 0 0 0 0 0 1 4