1375995 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 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 10 10 11 11 14 14 14 15 16 16 17 17 18 18 15 19 9 12 13 9 13 14 12 13 21 9 10 12 11 20 15 16 22 23 24 17 18 25 19 26 19 27 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 8 9 12 10 11 20 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 1.4331 5.4988 -0.0082 -2.321 -4.6743 -2.3404 -3.4551 -1.0616 -1.0585 0.1118 1.4401 -2.3073 -3.565 -2.3887 2.1072 2.0095 3.3657 3.2679 3.9461 0.1508 -4.3335 -3.4067 -1.778 -1.9571 1.4943 3.8968 3.7079 -1.0431 1.189 1.3743 -2.7511 1.1451 1.3124 -0.7675 -0.7372 0.7388 -1.3794 -0.751 -1.533 0.6135 2.7614 -0.5599 -0.3511 0.0415 0.2505 0.4467 -2.4585 -1.2774 3.1538 3.2328 3.011 -0.497 0.196 0.5614 2.4899 -0.2281 0.0655 -0.423 0.1047 0.0597 -0.1596 -0.1939 -0.0136 -0.2879 -0.2301 -0.2732 0.0081 0.2279 0.9725 -1.4325 0.9736 -1.4315 -0.2284 -0.421 -0.2026 0.1726 -0.5488 1.2025 -2.3787 1.9106 -2.3756 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0014FEFB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 51.5784 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17275098423137298801 10498660 4 18413387618380372965 10646746 165 18413670214781235356 11132069 177 18411985762445139277 11640471 11 17968100785092679772 12173636 292 18340769217883627445 12236239 1 17967812760633688550 12390115 104 17986971660569885369 12403814 3 17603864490613195749 13140716 1 18267871764550010601 13538477 17 18261106374545675099 13583140 156 17312823771315238717 13764800 53 18341618096525858075 13965767 371 17538291635266805684 14739800 52 18266723866375248424 14787075 74 17104252161870535834 15669948 3 18410847776695842143 15775835 57 18187365419947925448 16945 1 18412824677317319719 18186145 218 17560523876301640601 20510252 161 18129384813246109673 20645477 56 18342182158685859517 23175994 123 16343433885782653722 23402539 116 18340483465314460830 23493267 7 18342737412205839306 23526113 38 17346605127621951790 23557571 272 18129668620068107134 23559900 14 18201164278355616270 2748010 2 18054498369131598167 3472631 163 18409731767856135069 34934 24 18333447634167610573 350125 39 17979643338007534951 4340502 62 16733275573328565409 474 4 17530971314914252212 59755656 520 17385446544573917690 7097593 13 17754434782148120794 7364860 26 18197216941022487134 77492 1 17894908546784580470 7808743 9 18412826871845661224 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 367.18 8.51 2.1 1.34 2.91 0.27 0.62 3.55 -0.68 -2.13 0.09 1.26 -0.49 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 775.766 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 207 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 24 1 -0.18 10 -0.18 11 0.03 12 0.62 13 0.69 14 0.3 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 0.15 21 0.37 25 0.15 26 0.15 27 0.15 3 -0.57 4 -0.57 5 -0.57 6 -0.42 7 -0.49 8 0.03 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 6 11 15 16 17 18 19 rings 6 6 7 8 9 12 13 rings 19 0 0 0 1 0 1 0 1 3