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-1.4053 -0.6014 0.1959 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017FF34000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.0456 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.998 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 8862950476931185421 10066227 49 18410009927835413499 10693767 8 18409163320354961850 11399510 152 17058352688941205458 117089 54 17983866588563093342 11719270 70 17775571939925334175 1200032 147 11527649888200952446 12047536 79 16630519626963902104 13008946 282 16486396815353069481 13533116 47 18411141350859104944 13553644 42 18343589525897948199 1361 4 18338800138492437035 13782708 43 18411417332656858213 14251764 75 8934699090868845466 14347332 77 18412829079516958137 14919807 6 17750786659203347997 15119646 104 18272377455678735121 15183329 4 18334018310825427505 15475509 35 18202278130757861448 15475509 8 17458062668869930477 17134984 74 18340211911691026620 17899979 129 9295278462047287570 19301676 85 18261960647784180938 19304671 126 13768511755654763862 19841028 212 18410291372747567890 19958102 18 18260544550263913271 20028762 73 18271529693860532638 20775438 99 18187369878662458930 21133410 58 18260544524326136002 21315764 119 18186521029572671757 21344244 78 15626221316818026816 21641784 216 14996552980553616661 23559900 14 18270959180775281577 23569943 247 18337955589372400667 25269216 80 15792875488362288499 3004659 81 18409173229493320804 397830 11 10519987080420413205 4258327 124 11241979179054838177 439807 62 18411139112663867048 4760202 70 8790303506095767953 5085150 59 17489590044073466407 5364581 5 9511464429531549135 57359948 33 17530966904199429700 5951187 136 13190921852243464110 59682541 52 18114187444951916236 6438161 24 18411976949182817011 6441014 3 17619349806432495574 6697151 62 17274531127389774153 96874 4 18411135793050468354 9831232 110 18410007762607121111 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 609.12 25.6 4.46 1.39 42.13 3.74 -0.29 17.16 -4.78 -9.32 0.17 -1.09 -0.62 -1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1269.815 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 347.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 38 47 56 90 34 36 53 31 58 60 10 93 54 33 24 8 87 49 51 86 17 76 81 70 64 74 11 40 62 94 46 88 55 80 61 85 21 59 83 89 13 67 52 42 4 91 66 20 45 77 69 71 28 75 84 48 73 3 78 16 41 50 7 5 12 63 27 32 35 79 25 43 72 19 65 22 6 26 82 14 95 9 96 23 37 15 39 18 30 2 68 44 57 97 92 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 -0.81 11 -0.55 12 0.91 13 0.36 14 0.36 15 0.27 16 0.27 17 0.33 18 -0.01 19 0.57 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 0.12 26 0.42 27 -0.15 28 -0.15 29 0.13 3 -0.65 30 0.06 31 -0.15 32 0.18 4 -0.65 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.57 7 -0.52 8 -0.52 9 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 cation 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 6 18 20 21 22 23 24 rings 6 25 27 28 29 31 32 rings 6 9 10 13 14 15 16 rings 32 0 0 0 0 0 0 0 1 4