3468 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 56 57 58 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 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 3 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 14 23 24 15 25 26 16 27 28 5 6 7 8 10 9 11 12 13 17 29 18 30 19 31 20 32 21 33 22 34 17 19 18 20 21 22 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 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 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 55 56 57 58 -4.9861 4.9744 0.0126 -0.0006 -1.3113 1.3071 0.0027 -1.8919 1.8866 -1.9035 1.8983 -1.2533 1.2622 -3.7425 3.7334 0.0094 -3.1217 3.1139 -3.1334 3.1256 -1.2724 1.2876 -5.9388 -5.3333 5.9279 5.3181 1.2809 -1.2519 -1.4187 1.4145 -1.437 1.4328 -2.2174 2.2242 -3.5747 3.566 -3.5844 3.5757 -2.2303 2.2479 -5.9957 -6.9483 -5.6704 -5.6756 -4.4838 -6.1425 6.9362 5.6573 5.989 4.4661 5.6627 6.1246 1.8399 1.8473 1.0643 -1.8116 -1.8197 -1.0299 2.695 2.7144 -5.4284 0.027 0.7286 0.7336 -1.3164 1.0434 1.0493 1.0415 1.0504 -2.0511 -2.045 2.0297 2.0443 -4.1444 1.7016 1.7122 1.6997 1.7133 -3.391 -3.3849 2.4786 3.593 2.5031 3.6125 -6.2019 -6.2081 0.7902 0.7931 0.7914 0.7997 -1.5567 -1.5464 1.9331 1.9444 1.9513 1.9678 -3.8965 -3.8858 1.4201 2.7794 3.0679 3.0311 4.223 4.2712 2.8075 3.0924 1.4453 4.2388 3.0508 4.2942 -5.9633 -5.9626 -7.2736 -5.9726 -5.9713 -7.2788 -0.0231 0.0243 0.0005 -0.001 -0.007 0.0058 -0.0011 -1.2175 1.2168 1.1984 -1.1991 -0.0066 0.0046 -0.0177 0.0182 0.0004 -1.2229 1.223 1.193 -1.1929 -0.0056 0.0055 1.0477 -1.1064 -1.0466 1.1088 0.0054 -0.0046 -2.1621 2.161 2.1471 -2.1482 -0.0115 0.0083 -2.1828 2.1831 2.1487 -2.1483 -0.0096 0.0098 1.3261 0.7456 1.9307 -1.9818 -1.3936 -0.8131 -0.7441 -1.9289 -1.3263 1.3968 1.9834 0.8163 0.9148 -0.8992 0.004 -0.9142 0.8997 -0.0028 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000D8C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 141.4646 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17185594620578095119 107951 10 18343308097284532924 1100329 8 18340207376306353930 11056379 131 18049728722176794340 11763715 3 17180829857032398372 11796584 16 18339931515500654980 12107183 9 18335406973306956856 12788726 201 18052799631766495767 13004483 165 17259060122322843398 13140716 1 18411136896466231530 13590594 115 16969990260227472457 13911987 19 17759837782688302478 13955234 65 18194690259154116073 14347424 109 15741644027392755682 14856354 85 14398365758063587911 14955137 171 18050571737915048306 15042514 8 17762625383666170498 15219462 58 17624100074705051672 15230672 131 18335991918072289214 15439362 3 18193554476079463588 15927050 60 18413392037833532303 16087824 20 18050003596159010455 16988056 13 17470433050323346372 17913733 40 18339377283513206417 17980427 26 18269263565433899309 1813 80 10881401993677230688 18785283 64 18191584147126317619 19319366 153 18271519802302520621 20600515 1 17405446870898321679 21033648 29 18341046419273751624 21049683 271 17758414984022872350 21120745 212 17470743568021626692 21304303 282 18197196238931350606 21796203 349 17404901079998891411 23559900 14 17903637376846367817 23845131 108 18410294722631472515 23929065 36 17837189834424807904 249999 5 18266180522366660369 255183 313 18123490511787491515 283562 15 18122616425386126583 3627633 1 17618222149070482990 3886686 26 18124000599811019698 4046055 4 17690562309022632943 4058900 60 18341342084690305465 4409770 3 17975680998859952695 57124632 79 18266453222387880473 59755656 520 18412263964720528828 6442390 28 18339090366680691945 6673363 416 17188143297665508694 6677587 24 16309850294801322327 6679774 75 18187640242385098130 6695519 79 18269860699744179737 6697151 62 17398088471682779021 6700243 42 17404626584317637652 70251023 43 16897081639931510883 77188 2 17402048894526107846 7970288 3 9295289456046519297 9962374 69 17978502041645255869 9981440 41 18408885157093344825 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.28 10.11 8.84 1.21 0.14 20.94 0 -21.45 0 -0.13 0 0 -1.11 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1202.905 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.84 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.1 15 0.1 16 0.37 17 -0.15 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.14 22 -0.14 23 0.37 24 0.37 25 0.37 26 0.37 27 0.35 28 0.35 29 0.15 3 -0.09 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.06 40 0.15 5 0.03 6 0.03 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 cation 1 2 cation 6 5 8 10 14 17 19 rings 6 6 9 11 15 18 20 rings 6 7 12 13 16 21 22 rings 28 0 0 0 0 0 0 0 1 1