52918929 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 16 8 8 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 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 23 6 9 11 20 10 21 7 9 8 12 13 7 16 17 10 24 14 11 15 14 25 15 26 27 28 18 29 19 30 19 31 32 22 33 34 35 36 37 23 38 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 1 12 5 25 14 27 9 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 3.7763 -5.1056 -4.0472 3.4383 -0.9934 5.1844 4.8027 -1.8443 2.8072 -3.2264 -3.7577 0.4665 -1.5248 1.4083 -2.9068 6.5297 5.8051 7.5016 7.1464 -5.6872 -4.4728 -7.0791 -8.2211 -1.4407 0.8093 -0.8993 1.046 -3.3057 6.8145 5.5387 8.5489 7.9162 -5.6428 -5.1259 -3.6129 -5.0227 -5.138 -9.2342 -1.829 -0.4125 2.1302 0.6711 0.1295 -0.8371 0.4743 1.2276 -0.4659 1.05 -0.2257 0.3178 -1.1462 -0.65 -1.3238 -1.194 1.4617 -0.1977 1.1135 -1.274 2.4714 -0.8989 -0.5926 2.2269 1.3363 -2.0251 -1.6561 -2.3216 -2.2158 2.4892 -0.4527 1.875 -2.3041 -1.2241 2.7394 1.643 3.3365 -0.3205 -0.366 0.6052 0.2271 0.1702 0.415 -0.2831 0.0155 0.2888 -0.0077 0.352 0.5416 0.3485 0.6045 0.0725 0.668 -0.4689 0.1317 -0.3484 -0.0521 -0.3717 -1.0908 -0.6224 -0.8295 0.1402 0.524 0.7292 -0.1279 0.8292 -0.7005 0.3629 -0.4885 0.0378 -0.0008 -1.3136 -1.7127 -1.5478 -1.0225 -1.0132 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 03277A9100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 75.4618 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 17632861936310350291 10595046 47 18341896251487476826 10835480 77 18411697656572251536 10968037 39 18410012161186596555 11315181 36 17458352956802676769 11524674 6 15339119070046059207 11719270 70 18272086060019303614 12107183 9 17618509775215724778 12166972 35 18342742940119309128 12516196 113 17775286067055001992 13533116 47 17458337499759029546 13668630 136 17203897352947289590 13914758 101 16443337659592046669 14123256 10 18409729573549527655 14251764 18 18060423520923553227 14251764 46 18260829315306937266 14933364 13 18411142424737981440 15183329 4 18260546705899652650 15461852 350 18411985766703177215 15537594 2 13686301253147450941 15716309 27 17704071802509044671 17844677 252 18411991247640979424 18335252 98 18413110567710639463 19489759 90 18113622283000354929 20281389 69 18334577941154199056 21095086 128 16487262071264300366 21150785 3 18412823599043236047 21236236 1 18410576154985817417 21267235 1 18410862083490010891 21315763 28 18411700968049545794 23035841 295 11312058742366693063 23559900 14 18342734092048316368 3009799 131 17530961397887311903 34797466 226 17775293785332869676 3545911 37 18412267237959796658 4073 2 17968386740591043562 4214541 1 18409453561686789136 4325135 7 18343020012236939959 5104073 3 18187936010479238834 54039377 194 18058164107383813431 5969126 39 18342451539778937493 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 460.46 23.38 1.89 0.83 0.67 0.71 -0.06 -1.63 -5.78 -0.98 -0.27 -0.68 0.02 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 979.966 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 257.5 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 17 19 32 34 27 31 13 24 2 16 29 5 8 28 10 15 30 14 22 11 35 26 9 21 3 20 7 33 6 12 18 25 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.08 10 0.08 11 0.08 12 -0.18 13 -0.15 14 -0.11 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.48 21 0.28 22 -0.2 23 -0.18 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 38 0.18 4 -0.57 5 0.03 6 0.04 7 0.23 8 -0.15 9 0.33 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 5 1 4 6 7 9 rings 6 5 8 10 11 13 15 rings 6 6 7 16 17 18 19 rings 23 0 0 0 1 1 0 0 1 1