5517 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 9 9 9 8 8 8 7 7 7 7 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 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 18 19 20 21 21 22 23 23 24 25 25 27 27 28 28 16 24 29 20 26 44 26 13 14 15 11 37 38 15 17 17 21 23 12 13 30 14 31 32 33 34 35 36 16 19 18 19 20 39 22 22 40 26 24 25 27 28 41 29 42 29 43 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 11 8 12 13 30 3 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 -2.2657 0.9566 -0.1227 2.7666 5.0835 5.5117 -3.1064 -6.0272 -0.8905 1.402 -5.1447 -5.4331 -3.6763 -4.1475 -1.7551 -1.371 0.4448 0.9048 -0.0127 2.3543 2.7547 3.2812 1.0087 0.7954 0.8361 4.7387 0.4143 0.4551 0.2442 -5.2363 -5.5818 -6.3162 -3.5698 -3.1928 -4.1937 -4.0478 -5.9681 -5.7133 0.3147 3.3943 0.9968 0.2499 0.3222 6.0559 3.7044 -1.9586 -5.838 3.386 2.3531 0.4147 1.1142 -1.051 0.3434 -0.4784 0.0053 1.3611 -0.2333 2.1407 1.3836 2.7086 0.6004 1.9282 2.983 2.233 -0.15 1.0801 -1.859 -2.5667 -2.5102 1.2155 -3.9081 -3.8514 -4.5503 0.0945 1.2616 1.8523 -0.6829 -0.8843 2.628 2.8836 -1.1336 -1.9464 4.0187 -1.0291 -1.9766 -4.4521 -4.3518 2.4796 0.0342 -2.2309 0.2537 0.1069 -0.58 0.5555 0.0058 0.0882 0.0555 0.1052 -0.3762 0.26 -0.0064 -0.0162 0.0392 0.0527 0.0981 0.0964 0.0788 0.0942 0.0777 0.0719 0.1414 -1.0471 1.3681 0.0595 -1.0091 1.4059 0.2173 -1.4663 1.3432 -0.1597 0.9882 -0.7436 -0.9966 0.7819 1.1025 -0.2845 0.0795 0.0654 2.3016 -1.9344 2.3605 -0.6088 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000158D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.1499 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.395 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18052226760986968290 10090160 65 18409163303396632069 10906281 52 18261974980453374873 1100329 8 18266171927963118672 11135926 11 18337102368248713725 11421498 54 17560529417168045425 11488393 25 17844266046131832678 11719270 70 18410001118345539801 11991303 11 18042972162730695710 12156800 1 17613187433877194783 12553582 1 17187290063133497999 12788726 201 17398378115096241842 12839892 36 18265315236643280584 12969540 37 17903639583662953558 13140716 1 18339355361746874145 13257819 37 18263945335628829956 13692114 37 18127678546834693115 138480 1 17906170646666446099 14790565 3 18410577318052153133 14863182 85 18336558143782906437 14866123 147 18266451178405622714 15131766 46 15504362585742462324 15927050 60 18410009975212273410 16728300 4 17389914822358331650 16993438 75 18044098084571824043 17138139 8 17628329852755266199 18681886 176 18334852866084854464 19591789 44 18339077215232440193 20028762 73 18343579676661796607 20567600 347 18335707109029961362 21133410 32 16162501417539291931 21133410 62 18045475747167243719 21133410 90 16624638558843276475 21197605 99 18123758810016027683 21344244 181 18059874864975052806 21421861 104 18193561060654316001 21796203 349 17043774151913441515 22956985 138 17973999549323486850 23184049 29 17545598950905324283 23366157 5 17902239914140626628 23559900 14 17835231251769554441 283562 15 18342462512703369944 3178227 256 18337116756009464489 3383291 50 18410851024472145474 38695281 34 18411134744872057107 3882209 13 17470405619158458427 4280585 95 17547855148998259606 5486654 2 18338239370234676692 57359948 33 17604708851577904245 59755656 215 18335699386979853013 6669772 16 18342460310096900950 9709674 26 18122344571768817425 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 537.45 9.33 6.37 0.97 7.99 8.36 -0.18 -6.74 0.08 -2.55 0.35 -0.36 0.94 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1191.754 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 8 9 5 4 7 6 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 36 1 -0.19 10 -0.3 11 0.27 13 0.37 14 0.37 15 0.41 16 0.19 17 0.41 18 0.09 19 -0.15 2 -0.19 20 0.47 21 -0.05 22 0.03 23 0.1 24 0.19 25 -0.15 26 0.71 27 -0.15 28 -0.15 29 0.19 3 -0.19 37 0.36 38 0.36 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.65 6 -0.57 7 -0.84 8 -0.99 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 22 anion 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 8 donor 3 5 6 26 anion 3 9 10 17 cation 5 7 11 12 13 14 rings 6 10 17 18 20 21 22 rings 6 23 24 25 27 28 29 rings 6 9 15 16 17 18 19 rings 29 1 0 1 0 0 0 0 1 1