634580 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 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 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 32 32 32 13 15 6 7 10 8 9 11 12 21 43 8 33 34 9 35 36 37 38 39 40 12 13 17 18 15 14 16 19 16 20 22 41 23 42 24 44 25 45 27 28 26 46 26 47 25 48 49 50 29 51 30 52 31 53 31 54 32 55 56 57 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 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 55 56 57 -2.3031 -3.3465 -0.2096 2.5952 -0.771 0.436 0.5454 1.8179 1.931 -1.4485 3.99 -1.7117 -2.5378 -3.9116 -3.1014 -4.1836 4.714 4.733 -4.9503 -5.4953 -0.0048 6.1044 6.1233 -6.2558 -6.528 6.809 0.9206 -0.1495 1.6863 0.6161 1.534 2.3524 0.5294 -0.1547 0.0273 0.6432 1.7207 2.3171 2.5132 1.8503 4.188 4.2326 -0.843 -4.7637 -5.7335 6.6387 6.6722 -7.06 -7.5444 7.8916 1.0515 -0.8543 2.3972 0.4874 2.5437 3.328 1.8314 2.9293 -1.9991 1.4904 1.5169 -1.1821 1.9467 1.7687 1.306 1.1287 0.9213 1.4511 -0.3219 1.795 1.2676 -0.8676 -0.0174 2.3307 0.5033 2.0674 -0.5078 -2.1223 2.266 0.4387 1.5767 0.2905 1.3199 -2.9262 -2.2748 -3.8643 -3.2129 -4.0076 -5.0108 3.0395 1.6874 1.4025 2.8557 0.228 1.7354 1.4621 0.038 3.0854 -0.209 -1.3484 3.074 -1.5077 2.9538 -0.2997 2.1979 -0.0912 1.2694 -2.8245 -1.6732 -4.4784 -3.3165 -4.684 -5.1541 -5.9729 -0.6428 1.121 0.2766 0.1543 1.235 -0.9515 1.4954 -1.077 1.4055 0.2907 0.0619 0.7357 -0.2382 -0.267 0.714 0.1924 -0.7766 0.8037 -0.7609 0.1596 0.5418 -0.8683 0.7122 -0.7923 -0.3325 -0.1239 1.2217 -0.8439 0.5293 -1.5364 -0.8497 -1.5898 -0.9276 -1.8386 2.3899 1.6104 -1.2551 -1.953 2.2734 1.4555 -1.3576 1.4557 2.2344 -1.1255 0.5124 -1.5171 1.2893 -1.1755 -0.3572 -0.1953 2.2965 -1.4121 1.0757 -2.6106 -2.6176 -1.1128 -1.6189 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009AED400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 131.3382 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.849 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18122060906565228789 10190108 129 18055069024742652463 10369192 42 18260546757687583141 107951 10 17967816097760364506 10906281 52 18187656786361250993 11135926 11 18411974750782222733 11488393 25 18268156365772783258 11524674 6 18273213131850065270 11578080 2 16662308621658154767 11719270 70 18412820270722981078 11963148 33 18190171473029737795 12236239 1 17385720322199477017 12977781 61 17677636214172441194 133893 2 18124054354708832387 13540713 4 18188222992342753979 14028597 1 17632030671170310507 14659021 117 17548965007840028986 15183329 4 18186519916970992064 15439362 3 18265051341178747517 15849732 13 17967812790556509428 18681886 176 18261949773000398145 20197701 30 18411135861806173178 20511986 3 17823125899969639848 20554085 129 18200859734614005096 21033648 29 18199176468269618512 21133410 230 17609255486240296306 21133665 82 18335706066434200182 21344244 246 18342457010776040351 22311459 1 18410011044595923933 23559900 14 18121491363609719595 23569943 247 15265409923697061932 249057 3 18335986467516723356 3178227 256 18339371867622684641 3298306 158 18412824685791209770 3411729 13 18335136445257221787 38695281 34 18342455949919079039 4017518 198 18272097111038560046 4073 2 17096091415245569640 4093350 32 17489032548490887023 4280585 95 17617372883960764954 44802255 64 18121516893058597758 5085150 59 18412255156369955874 5265222 85 18266184014244072636 5385378 56 18342469110051912371 57527295 17 17845642665577426969 59755656 215 18334854991881870117 6669772 16 18272937115856455062 6898599 12 17975142251464177452 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 631.86 13.92 5.05 1.33 0.35 7.69 -0.01 -11.35 1.88 4.33 1.95 0.49 0.53 1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1395.149 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 19 24 4 15 28 13 20 14 5 18 10 2 9 11 17 8 21 26 27 22 3 25 6 23 12 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.57 10 0.11 11 0.1 12 0.11 13 0.47 14 0.09 15 0.47 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 -0.15 31 -0.14 32 0.14 4 -0.84 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.37 7 0.37 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 cation 1 5 donor 6 10 12 13 14 15 16 rings 6 11 17 18 22 23 26 rings 6 14 16 19 20 24 25 rings 6 21 27 28 29 30 31 rings 6 3 4 6 7 8 9 rings 32 0 0 0 0 0 0 0 1 3