8028225 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 8 8 8 8 8 7 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 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 4 5 5 6 6 6 7 7 7 8 9 9 9 9 10 10 11 11 12 13 13 15 15 16 16 17 17 20 20 21 21 23 23 24 24 26 26 27 27 28 29 29 29 30 30 30 31 31 31 18 29 19 30 18 19 25 31 12 14 15 14 35 36 22 10 11 13 32 12 18 14 22 19 16 17 23 24 20 33 21 34 25 37 25 38 26 39 27 40 28 41 28 42 43 44 45 46 47 48 49 50 51 52 1 1 1 1 2 2 1 1 1 1 1 1 1 1 3 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 9 10 11 13 32 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 1.2899 -1.7225 0.5378 -2.7265 5.604 -1.6952 -1.5991 1.5045 0.9793 0.0895 0.2422 -1.1469 2.2267 -1.0175 -2.9425 2.091 3.4814 0.6559 -1.9733 3.229 4.6193 0.9402 -4.1435 -2.9601 4.4931 -5.3574 -4.174 -5.3725 1.8968 -2.4533 5.4035 1.2923 1.1153 3.5941 -1.1066 -2.5324 3.059 5.6014 -4.1444 -2.0323 -6.2907 -4.1858 -6.3177 2.6602 2.3763 1.1362 -2.1972 -2.1707 -3.5289 6.3921 4.8416 4.9449 2.6541 2.2208 2.6379 2.3494 -0.383 -0.6252 -3.0636 -3.7794 -0.3592 0.8352 -1.6966 0.6568 -0.366 -1.8088 -0.7591 -0.4949 -0.2424 2.149 1.8463 -0.5004 -0.2479 -2.8484 -0.7526 -0.8972 -0.3768 -0.8838 -1.0283 -1.0216 3.9349 3.369 -0.5181 -0.2486 -0.5914 -0.1404 -3.8951 -3.1533 -0.6038 -0.1512 -0.6461 -0.9033 -0.8785 -1.1353 -1.1235 3.875 4.2326 4.6784 4.2398 3.5722 3.1714 -0.503 0.3281 -1.4808 0.3369 -1.0315 2.5263 1.0505 -1.9241 0.3245 0.6553 2.171 1.3529 1.0537 1.2741 0.5443 0.469 0.7594 -0.3686 -0.9074 1.0521 1.4206 0.2436 -1.7142 0.2453 1.77 0.3434 -1.7579 -1.1379 -0.3312 -2.4325 -1.7192 0.5363 -1.4743 -3.3304 2.4029 -1.3751 2.1276 0.9544 0.2764 -2.7804 0.7 1.4252 -2.3245 0.2242 -3.5132 -2.2444 1.318 -0.4 0.7935 -0.8633 -2.5107 -1.4361 -3.8008 -3.7398 -3.5806 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007A804100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.997 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.77 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17894920645950403643 10190108 129 18262539030603570649 11445158 3 16955961938986189745 12553582 1 18340752802629528203 12788726 201 18260271832382744876 13140716 1 18048012345570665043 13149001 5 18193563487194968946 13540713 5 18119521034177123771 13911987 19 17749398095659521599 15475509 8 17988936535155911067 16752209 62 18334857191068708298 17492 54 17749398078405409444 1813 80 17988920084919496804 20775438 99 17554299785859275711 21641784 216 18187359892388651093 23419403 2 17979939402919825483 23559900 14 18338796853279727696 25147074 1 18120364372464725075 2838139 119 15357969088207052318 3633792 109 17968094175998237630 376196 1 17406238489406068633 46194498 28 18200581626838790013 469060 322 18041863734893413345 484985 159 15478491888309163886 6669772 16 18119793953641972394 70251023 43 18130215051951841495 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 593.68 9.87 3.79 2.52 0.93 2.3 -1.34 -3.33 -9 -0.4 2.04 1.94 -0.66 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1284.375 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.43 10 -0.12 11 -0.07 12 0.11 13 -0.14 14 0.2 15 0.1 16 -0.15 17 -0.15 18 0.71 19 0.71 2 -0.43 20 -0.15 21 -0.15 22 0.49 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.57 30 0.28 31 0.28 33 0.15 34 0.15 35 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.36 6 -0.3 7 -0.9 8 -0.56 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 6 13 16 17 20 21 25 rings 6 15 23 24 26 27 28 rings 6 6 9 10 11 12 14 rings 31 1 1 0 0 0 0 0 1 2