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1 1 1 1 1 2 1 2 1 1 1 8 9 10 13 41 1 1 9 2 11 8 42 2 1 12 5 22 23 47 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 8.0164 -0.4346 -3.7986 -2.2249 -1.701 3.1845 -2.0751 0.7201 0.8633 -0.2948 1.7923 -2.0373 2.0689 -2.4248 -2.7072 -2.5357 -0.5392 -2.9144 -2.2071 -1.9879 -1.9194 -2.4354 -3.152 3.5672 4.0618 -2.0071 -4.245 -2.1258 -2.4338 -1.5543 4.7559 -1.7603 -4.6641 -1.4792 -3.7606 6.0466 4.5669 7.148 5.6684 6.959 0.3733 1.2149 -0.1535 -0.087 1.5805 1.5745 -1.1613 2.7471 1.9331 2.554 -0.1502 0.059 -1.8227 -3.4873 -4.115 -3.3107 -2.8876 3.7692 2.7582 5.0945 4.0462 3.7538 -0.9562 -2.5067 -2.5246 -2.3414 -4.9681 -1.7447 -1.331 -1.6955 -5.6963 -1.1968 -4.0872 -2.4769 6.2109 3.5667 8.1529 5.5216 -1.7092 1.2035 1.3238 5.206 1.6516 1.7724 -1.4391 1.9861 1.2929 1.2508 2.0671 3.0289 2.0651 -0.5508 0.8555 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0.2436 -2.1725 0.6341 -0.9848 1.8055 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396554100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.9604 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.836 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11093857 51 17103344794595959015 11443803 9 17559960905712575689 11578080 2 17113267097252517879 11607047 141 14640547810866687907 12156800 1 16337747026949990845 12633046 712 18266179628512491652 13383661 66 16888090392311791330 14114207 22 17686344166044396605 14659021 117 18272923925779299600 14910302 57 17971462146720976534 14950920 106 18337967795494751700 15361156 5 17846784035602834664 15513586 35 17630053891188023888 17809404 112 18050830402430810512 18603816 31 18260549975366927378 20775530 9 17904494239580198426 3383291 50 18271820007594842259 376196 1 16838566824827633241 4394409 98 18190160352757566546 469060 322 16916789625385686878 484985 159 18409173233171278515 5080951 261 18040432205414012874 59444896 2 17841136759277922381 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 783.36 12.57 5.63 3.66 34.72 2.73 1.42 4.31 3.67 -5.41 -4.09 -5.37 -1.35 -1.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1693.996 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 432.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 5 24 13 20 15 25 6 22 19 17 11 10 4 21 18 7 23 14 12 26 16 2 3 9 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