2566 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 8 8 8 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 14 16 16 16 5 8 12 15 15 15 16 28 6 9 10 7 17 18 8 11 12 19 20 21 22 23 24 13 25 14 14 26 27 29 30 31 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 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 0.7988 -1.6331 -2.2284 -3.5982 2.1143 2.9196 1.8257 0.6653 1.9073 2.7963 1.858 -0.5023 0.6867 -0.4864 -2.4786 -4.6453 3.6367 3.4443 2.8608 1.382 1.2829 3.7966 2.2026 2.8847 2.7668 0.6835 -1.3844 -3.6913 -4.4351 -4.7236 -5.5843 1.1247 -0.3237 0.0732 0.7696 1.4652 0.1614 -0.8329 -0.2215 2.2197 2.378 -2.1918 -0.9312 -2.9288 -2.3021 0.1714 1.3688 -0.0166 0.1388 2.536 1.5966 3.1072 2.675 3.2829 1.8784 -2.6786 -3.9977 -2.8971 0.7895 1.2818 2.4225 0.8622 0.515 0.9428 -1.2693 0.4688 -0.0105 -0.2205 -0.1445 0.2989 -1.3299 1.0098 -0.4009 0.5043 -0.2088 0.242 -0.0716 -0.3255 0.5883 -1.1804 -1.7651 -2.0627 -1.1759 0.6783 1.1822 1.9813 -0.7376 -0.4043 0.3881 1.4796 -1.394 -0.0472 -0.0896 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000A0600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.2871 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.546 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18410855460297252766 11471102 20 18338516314094320727 12500047 106 18197216073707884800 12654215 9 18263365798036989614 12730499 353 18409456877786481715 13140716 1 18409443726101028682 13380536 305 18411704244534885002 14614273 12 17694509543182302210 15279308 100 18337681926682010268 16945 1 18342465820180907370 17134986 127 18263655102770853180 18186145 218 18343312469692998057 20511035 2 18267025136349323158 20606313 2 18265333910913202127 20645477 70 18270679741359575631 20820808 20 18342453742474142059 21041028 32 17980196379334293193 21524375 3 18262510532498593907 21639500 275 18339354180672656319 21947302 44 18334297543633803635 22289505 5 18046901572707482613 2334 1 18123758818288937954 23558518 356 18117836818254587298 25 1 18410294692039316863 2748010 2 18196106649100222282 3060560 45 18341050705333932750 350125 39 18193852650031328898 474 4 18335139795701075213 7364860 26 18270116803547049603 7832392 63 17694224361659514225 81228 2 17260194817996031090 8272917 22 18197786505599330487 84936 182 18131346406024318193 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 306.68 5.69 3.03 0.98 7.29 1.06 -0.12 -4.28 -0.32 -1.89 -0.18 -0.14 -0.39 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 651.798 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 172.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 22 9 26 23 21 8 24 18 3 20 19 25 10 7 4 5 13 6 11 17 27 12 16 15 2 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 18 1 -0.36 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 0.78 16 0.3 2 -0.23 25 0.15 26 0.15 27 0.15 28 0.37 3 -0.57 4 -0.73 5 0.28 6 0.14 7 -0.14 8 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 3 acceptor 1 4 donor 3 5 9 10 hydrophobe 5 1 5 6 7 8 rings 6 7 8 11 12 13 14 rings 16 0 0 0 0 0 0 0 1 2