1 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 8 8 8 8 7 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 -1 5 1 1 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 14 14 7 13 12 12 13 6 8 9 10 7 15 16 11 17 18 19 20 21 22 23 24 25 26 12 27 28 14 29 30 31 1 1 1 2 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 7 1 6 11 17 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 25 26 27 28 29 30 31 0.3387 3.4786 1.8428 0.4166 -2.2359 -0.7783 0.1368 -3.1119 -2.4103 -2.6433 1.4879 2.3478 0.4627 0.6678 -0.7073 -0.5669 -0.3089 -2.9705 -2.8083 -4.1563 -2.0398 -3.4837 -1.9129 -2.245 -2.3 -3.7365 1.3299 2.09 -0.1953 0.7681 1.5832 0.9262 -1.7069 -1.4073 2.5213 -0.7251 -1.1579 -0.0961 -1.7972 0.5837 -0.5289 -0.6438 -1.3163 2.1935 3.1549 -2.1051 -1.3392 0.3239 -2.7295 -1.921 -1.4762 1.417 0.7378 0.5071 0.4089 -1.3879 -0.4723 -1.3744 0.1756 3.128 4.1684 2.901 0.46 -0.3119 1.2523 -1.2091 0.027 0.0914 -0.5161 0.659 0.784 -1.426 -0.9795 0.1002 -0.0312 1.1001 -0.4563 1.1503 -1.4193 0.1044 1.7028 0.6031 0.1863 0.9384 1.7551 -1.819 -2.01 -1.463 -1.7823 -1.3923 1.7699 0.7012 1.6404 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000000100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.801 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.427 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17907859857256425260 13132413 78 18339935856441330356 16945 1 18127404777055172104 17841504 4 18338806718360982307 18410436 195 18412821378365737484 20361792 2 18413103948606886951 20645477 70 18193836175106948431 20653091 64 18337681930618404851 20711985 327 18273495675867710310 20711985 344 18052533275153547866 21041028 32 18342473533857807689 21061003 4 18410298003707379195 21524375 3 17335906067529293413 22112679 90 18128282041358100696 23419403 2 17977062926062270852 23552423 10 18193564595396549919 23557571 272 18127697028774774262 23598294 1 17832149325056171186 2748010 2 18339911658547624660 305870 269 17981602981145137625 31174 14 18192722361058170003 528862 383 18124596637411617035 7364860 26 18197783412505576099 81228 2 18051694343465326048 81539 233 17831573545929999781 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 259.66 4.28 3.04 1.21 1.75 2.55 0.16 -3.13 -0.22 -2.18 -0.56 0.21 0.17 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 494.342 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 160.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 43 65 46 25 35 57 19 53 42 34 37 41 50 30 14 13 10 56 28 55 22 17 44 52 48 21 7 61 16 66 36 12 32 40 1 24 29 63 47 9 39 60 5 20 31 62 51 4 59 67 8 18 11 33 26 6 27 64 15 58 54 23 38 3 45 49 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.43 10 0.5 11 -0.11 12 0.91 13 0.66 14 0.06 2 -0.9 3 -0.9 4 -0.57 5 -1.01 6 0.5 7 0.28 8 0.5 9 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 2 3 12 anion 14 1 0 1 0 0 0 0 1 1