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4.8043 -4.4694 5.3572 2.5252 5.8973 1.3126 1.279 -0.0914 -1.11 2.4046 -1.1308 0.2126 -2.4985 2.6533 3.7532 3.7955 -3.5699 -2.1859 -3.4391 2.8605 3.5346 -4.7525 5.0824 -4.5049 -5.7956 -5.6727 1.5763 -0.043 -0.4237 -0.7222 2.1918 -2.3847 0.8353 3.5902 4.5399 3.7515 2.0199 3.0264 3.2224 -2.3735 1.7891 -1.2931 -6.7124 -6.4961 5.6269 6.8134 -5.3021 3.0264 -0.9529 1.6328 -2.2833 -2.737 -2.7606 1.4634 -2.7271 -1.9722 2.8901 -1.2169 0.7954 -0.7316 1.4343 0.7789 1.4571 -0.7019 -1.3457 1.4504 -1.3562 0.8219 -0.6479 0.6704 -1.4069 -0.71 3.1194 3.49 1.3342 -1.3475 -1.3914 0.6438 -0.7194 0.8842 2.5066 1.3421 0.9234 1.2921 2.4455 -1.9084 3.0159 3.5804 2.6168 2.8859 4.1941 4.5243 2.2465 -3.0796 -3.1173 1.1504 -1.2454 -0.6926 -1.6527 -2.9977 -0.053 1.4631 -2.2064 -1.5609 -0.1063 0.0162 0.3866 0.9958 -1.0796 0.4252 1.0345 -0.1616 0.1311 0.0195 -0.9378 0.6944 -0.685 -0.7938 -0.8692 0.0203 0.365 0.0859 -0.1468 -0.2463 0.0983 -0.9794 1.2968 0.2265 -0.0619 0.712 0.8385 1.0782 -1.2263 -0.2034 1.0615 -1.9575 1.7583 -0.4247 1.6428 2.2839 0.8721 -1.3651 -1.6406 -1.1329 1.4911 -2.6544 0.0006 -0.2367 1.1292 1.5546 1.861 1.0562 1.4187 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342743700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.4607 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.364 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 15520633767788643402 10319926 262 18335416855182068883 10369192 42 17977946010404984516 10675989 125 16316383335375902805 11045977 3 18408042892689790253 11370993 144 18411419514352590249 11405975 8 18410570703833386528 11578080 2 17201623683513444538 12035758 1 18341034256452740234 12107698 1 18408040715099309963 12236239 1 15913037686508901775 12422481 6 18409729585996404193 12633257 1 18409445877905991619 12925494 130 18340202991224269137 13140716 1 18412258462835383980 13224815 77 17822283617494309565 13402501 40 18410014299642537923 13583140 156 18042670746168166359 13782708 43 17749671792366225650 14341114 176 18410299103176601241 14420673 8 18336268929317586002 14790565 3 17834116729617019260 14849402 71 18337112384276374472 14955137 171 18272093747493136382 15196674 1 18411136960874676225 15361156 5 18115036302209053015 1601671 61 18341047411605322942 17844677 252 18411144636339995505 1813 80 16805601520801331365 18608769 82 18263367039730931028 18785283 64 18337111263031025108 20739085 24 18262243316829474628 21033648 144 18338502119132891261 21033648 29 17702362018994173706 21065198 57 18410012130868397019 21133410 127 17970621003352809061 21267235 1 18340773637853393470 21792934 111 18260557728136174753 21792961 116 18263924333582169766 21859007 373 17605264096349732597 22122407 14 17632309973384498241 22182313 1 18187908608445848460 23522609 53 17606148124418972372 23559900 14 18341047428378938939 23569943 247 16914537628146841030 24771293 8 17986935519200350256 335352 9 18340765945065514516 350125 39 18409453600167531876 3633792 109 18336536159026914661 392239 28 18341905086694244857 4015057 19 18341880906012926853 4073 2 18114750420369199714 4093350 32 16845297172837398036 4144715 1 18337402568818585467 5081480 168 17057554451133968757 508706 21 18041826338560497677 5104073 3 18409726287461645113 6086070 43 17970881458647185007 6287921 2 18117558650666250556 7495541 125 18333735702050891894 9995097 60 18413107238530418091 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 603.5 12.96 3.61 1.2 2.35 1.48 0.21 -0.02 -3.36 -1.35 -0.08 0.22 0.17 1.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1330.058 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.18 10 -0.81 11 -0.8 13 0.48 15 0.14 16 0.33 17 -0.12 18 0.49 19 0.42 2 -0.68 20 -0.06 21 0.49 22 0.03 23 -0.14 24 0.05 25 0.03 26 0.27 27 0.27 28 0.18 29 0.62 3 -0.68 30 0.08 31 -0.15 32 -0.15 39 0.4 4 -0.57 46 0.4 47 0.45 48 0.45 49 0.15 5 -0.53 50 0.15 51 0.37 52 0.37 53 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 17 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 22 anion 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 17 18 rings 6 12 13 16 20 21 22 rings 6 15 17 19 23 24 25 rings 6 23 25 28 30 31 32 rings 32 5 5 0 0 0 0 0 1 132