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2.8546 2.0717 0.8454 -2.4603 1.3636 -1.9348 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039654D100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.6712 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17676210195669071286 10258939 38 16370999677198983151 10675989 125 18339076107347740320 11093857 5 17753332259685207275 11578080 2 15146630631978226532 11828532 37 14045450207523409151 12013929 112 16916800518214274333 12788726 201 18341611452243041411 1361 2 17604154821659717788 14068700 675 16558758901191755321 14114211 68 17822022990780133510 14400156 260 18342739593938579953 15001296 14 17774428508257141305 15183329 4 18341610400714635801 15320295 40 11167667534107683687 15439362 3 17900833952449702780 16114785 44 15143519383491619980 19319366 153 18334004008743068226 21033648 29 17823700957102786646 21792965 302 18412546535552638284 21927370 108 17537133875852095162 23559900 14 17488739116277874619 24893992 56 18060138761573318511 4340502 62 13334733552965141454 513532 50 17774426304570127394 57527306 92 17917705838286833768 6086070 43 18060132194067215151 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 783.36 16.04 4.11 2.76 31.91 0.28 -1 1.08 9.44 -2.96 -3.43 -2.35 0.36 -1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1694.835 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 432.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 26 34 12 17 48 10 41 46 47 28 21 32 45 42 16 5 24 43 36 4 49 37 2 19 38 14 35 18 44 23 33 30 50 39 9 7 40 22 31 29 27 13 25 3 15 6 11 51 20 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.19 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.56 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 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 -0.68 40 0.19 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 35 rings 6 19 21 28 30 32 34 rings 6 31 36 37 38 39 40 rings 40 3 3 0 0 0 0 0 1 1