53337405 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 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 7 7 6 6 6 6 6 6 6 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 1 1 1 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 21 22 22 22 23 23 23 24 24 24 25 25 25 18 24 20 25 4 6 26 9 11 12 7 8 9 12 11 13 10 14 17 16 27 18 28 15 29 19 22 20 30 21 31 20 21 23 32 33 34 35 36 37 38 39 40 41 42 43 44 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 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 32 33 34 35 36 37 38 39 40 41 42 43 44 5.3956 5.6339 0.0763 -1.2651 0.8971 0.5763 -0.541 1.8857 -1.6375 -3.0357 1.9798 -0.3564 3.0262 -3.5762 -4.9298 3.2602 -3.8488 4.2877 -5.7429 4.4044 -5.2024 -5.4862 -7.1944 5.1853 6.2079 0.596 -1.1697 2.8663 -2.9453 3.3795 -3.4449 -5.8214 -5.8934 -6.272 -4.7183 -7.7124 -7.3289 -7.6877 6.1731 4.6823 4.6664 5.5787 6.3435 7.1871 1.2705 -1.42 2.0169 2.0856 -1.8758 0.7755 -0.024 0.2714 0.8401 0.5052 -1.0963 -1.3654 1.0737 -0.4724 -0.7969 -1.6281 1.1585 0.5039 -0.1435 -0.8453 0.8342 -1.8475 -0.4748 2.6433 -1.9889 2.8607 -2.0595 2.1168 -0.9798 -2.681 1.9207 1.3521 -2.6808 -1.4304 -2.2618 -0.2795 -1.5249 0.1295 3.1008 3.1793 2.7548 -2.7999 -1.2249 -2.3993 -0.2107 0.4355 -0.3452 -0.3507 0.5824 -0.0513 0.1493 0.0595 -0.0491 0.044 0.3868 0.4698 -0.142 -0.7914 -0.7005 0.5042 0.9701 -0.0153 0.2255 0.3072 1.0608 -1.6046 0.3429 -0.5379 -0.7392 -0.5518 0.6448 -0.3913 -1.5184 0.7567 1.6324 1.7886 -1.0227 -2.2427 -2.2672 -0.6017 0.6218 1.1122 -0.6565 0.2742 -1.496 -1.1194 -1.5113 -0.478 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032DDD3D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.2379 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.799 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 17967532380409434299 10299344 5 18273217499499657895 10595046 47 18343020008063298185 11524674 6 15841830049682798927 12107183 9 17622734111410525665 12166972 35 17749393650420877588 12236239 1 18343866619606557009 12403259 415 17822287959832996148 12403260 363 18335415717506468920 12516196 113 18408040723816007217 12596602 18 17560797740643802107 13533116 47 18411700998198901256 13583140 156 15647047205166840465 13685833 64 18186524319781234899 13782708 43 15625933309438658295 13862211 1 18261670385677895602 14528608 73 18411701014919763180 14787075 74 18410291427890675801 14790565 3 18410860944917774777 14849402 71 18200597028439175953 14856354 85 17418097633218725621 15196674 1 18408602539375783888 17349148 13 18040716939516637336 17492 89 18120368753321129018 17844677 252 18335424525830694036 1813 80 18188221909567812645 200 152 18408882932653582897 20028762 73 18342452617478475942 21033648 29 16732973232841444541 21267235 1 18409735027746608370 21521721 280 18337960085680393601 21641784 216 17676781867783394381 21709351 56 18187362091306261909 21792934 111 18338222795845261337 22149856 69 18335718147623297185 22950370 63 18272650151578827209 23035841 295 18131351899793663851 23081809 10 18201720673661422701 23402539 116 18412259511049919429 23522609 53 18128282092998734577 23559900 14 18113904892302144856 23569914 152 16889440115759737711 24771293 8 18269546312154212096 3004659 81 18334013874477333266 314194 84 18411135853184759107 335352 9 18334862736709952108 34797466 226 16558756757797787392 350125 39 18263084332141103260 4073 2 18041285451985814707 4325135 7 18413107268584594372 4340502 62 16225759740077550856 5104073 3 18336821988166975736 7495541 125 17489581290186104136 9996256 80 18343019973882888330 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 487.81 16.71 2.23 0.94 5.02 0.32 0.11 -3.51 1.29 -2.52 0.35 0.84 -0.2 -1.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1091.372 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.4 Conformer RMSD 7 2011.06.29 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 9 5 3 10 2 8 4 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.36 10 0.05 11 0.31 12 0.16 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 0.08 19 -0.14 2 -0.36 20 0.08 21 -0.15 22 0.14 23 0.14 24 0.28 25 0.28 26 0.27 27 0.15 28 0.15 29 0.15 3 0.3 30 0.15 31 0.15 32 0.15 4 -0.71 5 -0.62 6 -0.15 9 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 5 3 4 6 7 9 rings 6 10 14 15 17 19 21 rings 6 5 6 7 8 11 12 rings 6 8 11 13 16 18 20 rings 25 0 0 0 0 0 0 0 1 3