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-0.5936 0.9884 -1.0395 0.9676 0.4919 0.0576 1.1163 -0.5774 0.6453 -1.0348 -0.4012 -1.2366 -1.2888 -0.0328 0.2635 -0.9209 -1.1713 1.2315 0.0476 0.0279 1.2184 -1.8402 -0.67 -0.7064 -1.8517 1.5218 1.3166 -2.2202 -0.6647 0.4593 2.0431 -1.4426 -1.634 1.0308 1.9688 1.9419 -1.0592 -1.8591 -2.1094 -2.2014 0.2184 0.8827 -0.2674 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0274350100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.3953 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.072 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334858329155796779 10299344 5 14764340519088431111 10391435 84 18334861636951054099 10816530 90 18273213136583376168 11315181 36 18341334419359974977 11828042 226 17917148433136594753 12539765 74 17632026247459568407 12592606 108 10953749915283851209 12664476 115 17894630345374653596 12925494 130 18269271447263590592 13617811 41 18202562887090352904 13811026 1 18260550017973656293 14216079 64 7925915872049207108 14251764 18 18341894104230759861 14537116 161 17132120160793530128 1454969 45 18343022194507749901 14565420 104 18186517696741834858 14849402 71 17989209270022550129 14856354 85 14045729427921935197 14918687 75 17489304240455952343 15131766 46 17971197173868850332 15183329 4 13614527363886279904 1577012 14 18340763840753124430 15840311 113 18261114080492393164 17686467 74 17967817185109626701 20105231 36 11672060857689147741 21585481 104 13542475266974221818 21792934 111 16877656859854854413 22224240 67 18260830384479890323 24771293 8 18411989040117635389 25269216 80 15984247686337262836 3418910 222 17989214733421631745 3711267 37 17346883342808526753 4258327 124 18271250520447332373 437795 160 16877949386647353657 4403749 210 18333729122963192247 444735 82 18041002868950142468 44880568 143 18265056843132645933 45377200 153 14045445800960953629 4625314 4 18409731733559589334 474113 269 10809610524439658232 5109719 28 18411709785068785064 5283156 175 9223236247253212972 59682541 35 18410295835260325243 59682541 52 14907910379630570868 6204607 403 17917159372371312385 9849439 229 18412546535647148870 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621.95 30.42 2.7 1.32 30.9 0.71 -0.19 12.9 -3.05 -5.38 0.71 -1.26 0.09 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1307.208 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 57 44 32 47 60 4 42 18 38 26 77 7 80 8 81 51 36 17 50 62 56 19 28 67 30 39 83 64 72 14 43 82 85 22 24 69 46 76 54 29 41 68 61 35 31 78 34 13 79 9 33 48 2 49 66 45 37 11 84 59 71 12 58 73 75 52 21 23 15 16 70 20 63 6 53 40 27 74 55 5 65 10 3 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 1.5 10 -0.85 11 0.06 12 0.5 13 0.5 14 0.3 15 0.3 18 0.57 19 0.36 2 -0.08 20 0.36 21 0.65 22 -0.14 23 -0.02 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 -0.11 32 0.56 33 0.45 4 -0.65 5 -0.65 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.36 7 -0.36 8 -0.96 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 5 2 23 29 30 31 rings 5 6 7 26 28 32 rings 6 10 11 16 17 19 20 rings 6 22 24 25 26 27 28 rings 6 8 9 12 13 14 15 rings 32 0 0 0 0 0 0 0 1 1