1559792 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 16 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 10 15 21 9 11 8 9 10 10 11 23 9 11 12 13 14 15 22 16 24 17 25 19 18 26 18 27 28 20 29 21 30 31 2 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 7 9 11 12 15 22 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 3.0259 -3.2999 -0.5602 -1.7749 1.1078 0.4292 -1.2614 2.123 -0.2274 1.4788 -0.9303 -2.5561 2.5851 2.6173 -3.0715 3.5667 3.5992 4.0738 -3.3505 -3.8121 -3.7625 -3.3334 0.6988 2.1943 2.2523 3.936 3.994 4.8382 -3.2496 -4.1396 -4.008 2.6626 -1.1485 -1.0133 3.5675 0.6414 2.9244 1.241 -0.3838 0.1708 2.0117 2.6793 0.8913 -0.9079 -0.8244 -0.4853 -1.8986 -1.8149 -2.352 -1.174 -2.4266 -2.3609 1.6516 3.9046 -0.5612 -0.4116 -2.317 -2.1682 -3.1234 -0.8557 -3.2716 -3.0545 -0.2482 1.0812 0.0795 0.125 -0.0177 0.017 0.0215 0.0044 0.0161 -0.056 0.0645 -0.0033 -1.1924 1.2219 -0.0482 -1.1714 1.2429 0.0462 -1.1655 -0.6954 0.6776 0.0042 0.0105 -2.145 2.1582 -2.1031 2.191 0.0627 -2.1934 -1.2835 1.4686 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0017CCF000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 86.368 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18194685865144583326 10967382 1 18122626320927096284 1100329 8 18267022756758528601 11578080 2 17386830752319584724 116883 192 18341328907666623029 11725454 13 13769351906706625742 12363563 72 18410292518960406103 12553582 1 18409737244118850043 13083527 12 18264468728828122032 13140716 1 18411983537937228505 13911987 19 17612041768468084668 14178342 30 18193824947608191170 14787075 74 18187083979832067810 14790565 3 17475247803700406176 14848160 33 18337101392953689703 14863182 85 18048603912817248036 15042514 8 18049728420832627872 15099037 8 18410292501695855129 16752209 62 18118392956663547011 16945 1 18194402186691101893 19591789 44 17112977924571000783 20028762 73 17984982588728320605 20291156 8 18410295817468636319 20600515 1 18052245208056308608 20645477 70 18266168608101280543 20905425 154 18341619243430293540 21421861 104 18336553797423773944 21452121 199 18338786909723828328 21634736 98 18335145280226274862 221490 88 18335987557419791514 2255824 54 17691688209336072717 23184049 29 18410008810605696912 2334 1 18338516451581045745 23366157 5 18186806889722080404 23557571 272 18056754330795006010 23558518 356 18334303036960713944 23559900 14 18339916026962063168 2748010 2 18411408523267828125 3084891 72 17474384673680661356 3091708 16 9064872505294579865 312423 11 18410022047589245771 5902787 121 18409728422360960394 633830 44 11603082956375129595 7364860 26 18268994357226572456 7970288 3 18410013238707482107 81228 2 18268426824437687865 9709674 26 18262799704310250899 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 408.45 7.8 3.96 1.06 1.46 2.65 0.01 -6.93 0.14 -0.45 0.01 -0.35 -0.63 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 890.522 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 222.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.38 10 0.5 11 0.62 12 -0.11 13 -0.15 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.01 22 0.15 23 0.37 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.03 8 0.12 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 2 15 19 20 21 rings 6 5 6 7 9 10 11 rings 6 8 13 14 16 17 18 rings 21 0 0 0 1 1 0 0 1 3