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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 -5.9364 5.0279 5.9568 -3.5153 -2.786 -1.3803 -0.5284 -4.9152 -2.6941 -3.801 -1.2381 -5.1698 0.9057 -0.6911 -3.6708 -5.0008 1.5448 0.7022 1.7734 3.2576 2.7984 3.7216 -6.3664 6.0647 7.3705 8.5702 -2.6527 -1.4441 -0.4288 -2.6602 -3.1606 -3.7476 -3.638 -0.6985 -1.2027 -5.6251 -5.8423 0.8247 -0.621 -1.2818 -4.2785 -4.1639 -2.7167 -4.8494 -4.2378 1.1786 0.6143 1.6069 1.4802 -5.6869 3.4578 3.8373 3.1948 3.7342 -6.5319 -6.4556 -7.1855 7.3696 7.4361 8.5335 8.6019 9.4991 0.983 -0.3963 1.2531 0.4401 -0.7159 -0.9709 0.3224 0.3677 1.7221 -1.8539 1.5652 -1.1595 0.1233 -2.15 0.2111 1.0406 -1.1377 -2.3863 1.3808 1.0924 -1.1643 0.0172 0.8403 0.3142 -0.2462 0.5075 -0.4509 -1.2213 0.5072 1.9817 2.5716 -2.4139 -2.5656 2.4748 1.5256 -1.4643 -1.5145 -0.0267 -1.96 -3.0647 -0.67 1.0714 0.0792 2.1219 0.6716 -3.2075 -2.7156 1.7752 2.1701 1.9131 0.781 2.0111 -2.0874 0.4163 -0.1784 1.4864 1.1109 -0.181 -1.2982 1.5644 0.4558 0.0801 -0.6195 -0.1221 1.1972 -0.5269 0.1942 -0.3596 -0.1897 0.1628 -0.3067 0.162 -0.7828 0.2946 -0.7636 0.342 -2.0585 1.539 -0.1963 -0.2329 -0.5301 -0.7084 0.2907 0.2708 2.1613 0.4204 -0.0925 0.4544 1.2539 -1.4256 0.8915 0.7579 -0.8196 -0.7783 0.9781 -0.4942 -1.8773 1.2383 -0.4958 -1.8499 1.4208 0.2165 -2.2877 -2.5262 -2.5742 1.4315 2.2314 0.3158 -1.2761 0.481 -1.2321 -0.7555 -1.7425 -0.558 0.7066 1.2938 2.5195 3.0426 1.4884 -1.1857 0.2045 0.1702 1.5478 0.0644 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013205FC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.7804 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.764 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113337496377109753 10411042 1 17904482158096053867 10675989 125 16456259957618882533 10906281 52 18337690684152170270 11315181 36 17989485234492460957 11646440 116 18411142433243825544 12091667 2 17022899055749184695 12236239 1 17632578227676163855 12507557 5 18113052736008984573 12616971 3 17676491687060383198 12741549 16 17385448726792279605 12838862 33 18263343872076190373 13140716 1 18263086685160286549 13533116 47 17988923320080150470 13540713 4 17899416381370901223 13540713 5 17899428767639923031 13668630 136 14418130700096869560 13782708 43 13551460463454441880 14251764 18 17968097555947095372 14341114 176 18261959552719435114 14849402 71 18266463281797958224 14933364 13 18342175575292239944 15021287 119 17240482541715376894 15163728 17 15481005402466486881 15183329 4 18411132524943852882 15196674 1 18334859471358517869 15461852 350 17489581294913731157 18222031 100 7853572379239339886 18681886 176 18336539516947411472 19489759 90 14996280306117719589 2026 5 12036543404799972928 21033648 29 17988629849116903298 21130935 74 18342176665813812170 21267235 1 18187932806365271198 21756936 100 17918277541636662091 21781055 127 18056789596893332092 22224240 67 18410573989536316747 23198884 109 16559029398047498782 23402539 116 18411131467690801783 23522609 53 18043841799035108796 23536379 177 16415479342184967830 23559900 14 18337382833465049876 23576562 1 12031200898604577641 2838139 119 17132111368525593544 3009799 131 11527943453093402034 3178227 256 18114191834608939960 335352 9 18334855043210312780 350125 39 18334576862953981564 3545911 37 18408884032191564910 392239 28 18410295826190563401 4093350 32 17274830099894222622 4098825 35 16271936952322536996 5104073 3 18262524830392163632 5385378 56 18340211787074366762 57527293 21 16590593139277278313 5758199 1 18343866610932213546 59682541 35 18114186366640662928 59755656 215 18411983534048462622 59755656 520 18202560683444594846 7226269 152 18273778246177184672 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.46 18.43 1.89 1.24 27.92 0.69 -0.17 -4.79 -6.56 -0.94 0.01 -1.87 -0.42 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1088.883 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 3 5 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.68 13 0.14 17 -0.28 18 0.14 2 -0.43 21 -0.29 22 0.42 24 0.66 25 0.06 3 -0.57 50 0.4 53 0.15 8 0.28 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 9 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 26 hydrophobe 1 3 acceptor 5 4 5 8 10 12 rings 6 13 17 19 20 21 22 rings 6 4 5 6 7 9 11 rings 6 6 7 13 14 17 18 rings 26 7 7 0 0 0 0 0 1 1