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1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 8 9 13 10 41 2 1 9 1 8 11 42 1 1 12 5 23 22 47 2 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 -0.4315 -3.7656 -2.1659 8.0618 -1.6474 3.1975 -2.0866 0.7694 0.8775 -0.2471 1.804 -1.9486 2.1303 -2.431 -2.6797 -2.5742 -0.5712 -2.9582 -2.2722 -2.0283 -1.967 -2.3503 -3.0449 3.587 4.0701 -1.9909 -4.2977 -2.2283 -2.4792 -1.6201 4.7779 -1.8816 -4.7216 -3.8144 -1.5824 4.6214 6.0379 5.7249 7.1415 6.9849 0.4432 1.2145 -0.0189 -0.131 1.5875 1.5878 -1.0559 2.013 2.8303 2.5748 0.0197 -0.1968 -3.3975 -1.7268 -4.0221 -2.7812 -3.1739 2.7876 3.7794 4.0112 5.1147 3.7954 -2.5164 -2.4672 -0.9351 -5.0236 -2.4585 -1.7874 -1.3828 -1.8458 -5.7604 -1.3151 -4.1447 -2.418 3.6432 6.1742 5.5957 8.1178 8.8506 1.183 1.373 5.2279 -1.6967 1.6546 1.7268 -1.4271 1.9396 1.248 1.2231 2.009 3.0385 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4.1723 -3.0966 0.6833 3.4244 -1.7263 4.8514 -0.2869 -0.8877 2.4425 -2.086 1.2514 -0.5984 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396770D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.7097 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.911 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18194691371662253670 10305334 12 17273994461855319971 10928967 22 18334852840657663010 11387372 6 17845110497464582382 11607047 141 17248092447104081907 11607047 403 18119248368953764201 12082328 90 17240773844405857466 12156800 1 16448737232521336409 12608794 3 18342188764488115381 12633046 712 17845651590033847320 13135754 10 17676778578123209825 13690498 29 18260272954018087772 14114206 34 16443604879313774292 14856354 85 17240773843303220064 14950920 106 17845094146127947602 15361156 5 17749664194890845252 15444296 8 17531826722065353395 15484559 13 17029906063281568309 20764821 26 17606125219569404762 22907989 373 13985481747526751107 3383291 50 18335688430491218973 484985 159 18131346384665233198 5080951 261 17751051688628890620 508706 21 18339344341198428918 513202 73 18041008327304253922 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 784.76 12.79 5.57 3.69 35.41 2.7 -1.32 4.89 -3.84 -5.69 4.07 -5.13 -1.42 1.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1696.59 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 431 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 24 17 7 27 18 26 5 32 9 31 12 21 11 4 23 6 3 22 25 29 20 2 13 8 10 16 28 14 15 30 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.56 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 -0.57 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 -0.68 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 -0.53 40 0.08 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 79 0.45 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 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 34 rings 6 19 21 28 30 32 35 rings 6 31 36 37 38 39 40 rings 40 3 3 0 0 0 0 0 1 2