61499775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 7 8 11 24 11 5 9 19 6 7 12 8 13 14 15 16 17 18 10 11 20 21 22 23 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 4 6 7 12 3 1 9 4 10 11 20 3 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 -3.2765 2.604 2.1134 0.2532 -0.8851 -1.8957 -1.6404 -3.1063 1.4002 2.3704 2.0627 -0.5606 -2.1872 -1.4875 -1.7837 -1.1543 -2.9364 -4.0099 -0.0042 1.0908 2.7276 3.2519 1.904 3.0348 0.4582 -0.6256 -1.5628 0.4922 0.0011 -0.7091 1.1481 -0.9993 0.7242 1.6828 -0.6099 -0.7204 -0.0716 -1.6354 1.9994 1.5041 -1.879 -1.16 1.3463 1.1752 1.285 1.8469 2.6564 -1.4838 -0.9415 -1.5144 0.4966 0.8691 0.1044 1.0009 -0.5567 0.1275 0.0025 0.6794 -0.2678 -0.6593 1.8469 1.4205 0.1176 -1.4693 -0.501 0.7214 1.3624 -0.9479 1.6366 0.0495 0.865 -1.7147 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03AA697F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 7.8352 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107287 299 18200315566489070152 12716758 59 17967808323958787153 12897270 3 18187369843447651295 12932741 1 18408604772874640509 12932764 1 18335426768029975563 15219456 202 18409441522650865257 15310529 11 18131345345441409669 17357990 137 15502650451687761253 18186145 218 18410006603345947781 19973954 147 18408319982194136053 20201158 50 18410288099264569539 20279233 1 18334287699769091259 20645464 45 18188478177217997249 20645477 70 18131345315455695431 20653085 51 18342736265882217841 20671657 53 18272377412802869622 20711985 344 17625555492565133312 22802520 49 18261952951549711029 23552423 10 17313381189002422139 3248919 1 17632576054596720411 5084963 1 17458340784706987309 8030462 33 18187650175973565239 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 213.5 5.33 1.46 1.11 1.38 0.05 0.19 -0.3 0.96 -0.54 -0.15 -0.21 -0.04 0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 404.703 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 134.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 4 49 5 42 16 46 45 47 36 26 48 37 32 44 23 19 40 27 35 18 43 6 38 7 30 51 41 17 39 50 25 11 28 21 24 12 13 20 14 31 3 34 15 2 8 9 10 33 29 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.46 11 0.66 19 0.36 2 -0.65 24 0.5 3 -0.57 4 -0.9 5 0.27 7 0.23 8 0.23 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 11 anion 5 1 5 6 7 8 rings 11 2 0 2 0 0 0 0 1 1