69343953 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 8 8 8 6 6 6 6 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 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 13 13 14 15 15 16 16 8 9 8 12 30 5 6 17 18 7 19 20 8 21 22 23 24 25 10 11 12 15 13 26 14 14 27 28 16 29 31 32 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 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 0.2525 1.0367 -3.9016 3.7079 5.0574 2.5727 6.1848 1.2251 -1.0399 -1.8246 -1.542 -3.1114 -2.8287 -3.6134 -1.2995 -0.876 3.7332 3.5186 5.2645 5.029 2.7328 2.5453 6.024 7.1409 6.261 -0.9365 -3.2194 -4.6139 -1.287 -4.7546 -0.5166 -0.8855 0.1947 0.7144 -1.2294 0.2072 -0.144 0.064 -0.0398 0.3713 0.4538 -0.5542 1.751 -0.2651 2.0401 1.032 -1.9113 -2.6846 1.2341 -0.4471 0.5284 -1.1644 0.7531 -0.9629 -0.7262 -0.2936 0.977 2.541 3.0501 1.2726 -2.3287 -0.8367 -3.6899 -2.3346 -1.0107 1.1308 1.0193 0.3682 -0.2565 -0.6438 0.7581 -0.0286 -0.5484 0.012 -0.6543 0.4664 -0.1996 0.3605 0.1218 -0.8953 0.7536 1.2285 -1.0971 -0.6562 -1.4804 -1.0254 1.5955 0.2897 1.1566 -1.0901 -0.282 0.7102 1.126 1.2726 -0.7039 -1.9219 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04221AD100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.4914 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 18040152925097310556 12236239 1 17312827077859619708 12251169 10 18410294739542426620 124424 183 17704068499784708440 12500047 106 18342449331875142014 13004483 165 17340669087513746862 13167823 11 18113613466097258082 13551218 46 18261952947387223522 13675066 3 18273495672194968748 13862211 1 18265057006525869755 14420673 8 17973443209699403786 15042514 8 18265621055616456883 15375358 24 17847062169094520990 16945 1 18339368564797699047 17804303 29 18410860987840917964 1813 80 16588312640355263686 19422 9 17676498266823731692 200 152 14634867556849478140 20645477 56 18413668007131141444 20645477 70 16558756659893904204 20871998 184 18410018753829299911 2297311 6 18339093626719222948 23175994 123 17489593350618269200 23402539 116 18342168977663414909 2748010 2 17756163189500958757 4214541 1 18408603652341973764 43471831 8 18260552178084152667 465052 167 17825409615695695971 5364581 5 17982433091872562440 5706482 22 18411419492919932359 5924683 9 18059000817581711358 81228 2 17910655889899148427 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 311.66 9.67 2.01 0.96 17.25 0.96 -0.02 -1 -2.7 -2.37 0.41 0 0.07 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 635.085 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 180.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 36 51 67 40 48 77 89 65 70 45 26 54 31 49 81 24 64 68 52 9 79 28 50 14 82 72 29 41 46 15 1 86 20 74 37 27 7 71 58 33 73 69 53 32 11 13 78 18 76 39 34 10 38 75 42 60 3 6 56 84 8 55 57 4 44 43 85 22 47 30 21 12 80 16 83 59 25 17 23 19 5 87 88 63 66 62 35 61 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.23 10 0.03 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.18 16 -0.3 2 -0.57 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.45 31 0.15 32 0.15 6 0.06 8 0.66 9 0.08 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 16 hydrophobe 1 2 acceptor 1 3 donor 1 7 hydrophobe 6 9 10 11 12 13 14 rings 16 0 0 0 0 0 0 0 1 3