1924841 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 8 8 8 8 8 7 7 7 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 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 11 11 11 12 12 14 14 16 16 17 17 18 18 19 19 20 21 22 22 10 13 15 8 8 10 11 13 13 15 26 19 10 12 15 18 23 24 14 25 16 17 20 27 21 28 22 29 20 21 30 31 32 33 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 9 10 15 12 14 25 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 0.3346 4.9852 2.4787 -5.5091 -5.5864 2.6617 3.691 -4.9998 1.3019 1.3582 2.7685 0.1042 3.8563 -1.1943 2.514 -1.792 -1.8788 2.842 -3.7203 -3.0487 -3.1354 1.9686 3.6767 1.9181 0.0464 4.5476 -1.2823 -1.4374 3.6663 -3.4736 -3.6291 2.0806 1.1323 -0.864 -0.425 3.2674 -1.1289 -0.5993 -0.6999 1.3841 -0.604 1.2436 -0.1973 -2.1134 1.8166 0.0408 1.2023 2.078 0.6063 1.1895 -2.9201 0.0028 0.0095 0.5927 -3.8817 -2.2847 -2.4116 2.8711 1.9231 0.6018 1.6445 -2.7237 -0.4406 0.6061 -4.4404 -4.1266 0.4034 0.4731 -0.5661 -0.8982 1.2309 0.4196 -0.0431 0.1216 -0.1038 0.2591 0.7677 -0.292 0.2968 -0.1882 -0.2658 -1.3075 1.0354 -0.4859 0.017 -1.2054 1.1374 -0.806 1.3559 1.3916 -0.5577 -0.1382 -2.2685 1.9196 -1.1672 -2.0989 2.1058 -1.7288 -0.1606 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001D5EE900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 61.3824 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.829 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17894357669968352176 12107183 9 17766854831652490449 12236239 1 18059858393643486097 12553582 1 18340476790608261054 12596602 18 17060617836832406731 13009979 54 17773040752525921706 13140716 1 18265327503270201384 13533116 47 18343303674174949979 13583140 156 17631997659909728785 13836976 161 18261677073131736740 13862211 1 18262233327626788898 14251764 30 17628371367814899094 14386348 63 17385444332348969593 14844126 61 16316113946458255818 14848160 33 18189044326690068738 14863182 85 18409736145113384374 15375462 189 18060132146005124657 15635459 17 18186803560636687730 15848702 151 18335423439672881897 17492 89 18269557148208603819 17818456 19 17700144201062305513 200 152 18410289229221036353 20028762 73 18200870777091272822 20645477 70 18334008406377460053 21197605 99 18047481298766856019 21267235 1 18409735045390493370 21344244 181 18129123224574492294 221490 88 18263642866519666438 2255824 54 18410295852255922068 23557571 272 16950273001831987285 23559900 14 18409722941998748961 23598288 3 17416962825328515561 239999 70 17967531306699311009 2748010 2 17903906774253540828 314194 84 18270961353838595059 33824 294 18334574672346242872 465052 167 17967249810722407248 602551 16 15840981295140815013 7097593 13 18128825135577654961 9709674 26 18334018263607057363 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 408.46 9.98 3.21 1.07 9.58 1.81 -0.02 3.64 1.19 -4.34 -0.89 0.85 0.1 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 877.071 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 223.4 Conformer RMSD 7 2009.12.11 0.8 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 -0.57 10 0.62 11 0.44 12 -0.18 13 0.69 14 0.03 15 0.62 16 -0.15 17 -0.15 18 -0.29 19 0.13 2 -0.57 20 -0.15 21 -0.15 22 -0.3 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.52 5 -0.52 6 -0.42 7 -0.49 8 0.91 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 donor 6 14 16 17 19 20 21 rings 6 6 7 9 10 13 15 rings 22 0 0 0 1 1 0 0 1 3