21140929 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 5 -1 1 2 3 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 12 12 13 13 16 16 17 18 14 15 19 8 27 8 14 19 25 15 19 26 16 11 12 13 11 14 15 20 17 21 18 22 17 18 23 24 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 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 -0.5086 -3.3203 -5.0967 5.3375 5.2894 -2.8047 -4.1909 4.6674 0.6772 -1.803 -0.7203 1.3446 1.335 -1.6136 -3.1488 3.3274 2.6696 2.6601 -4.1013 -0.8183 0.8449 0.8277 3.1696 3.1416 -2.7218 -5.1302 6.1916 -1.4326 2.4217 -1.8271 -0.7724 -0.6344 -1.6106 0.2895 -0.4051 0.906 0.5758 1.3656 0.7109 0.6654 -0.8983 1.2062 0.035 0.2753 0.2299 -1.1008 2.449 0.8948 0.8134 0.1323 0.0523 -2.6236 0.6776 -1.0782 0.0064 -0.0017 -0.0041 1.1665 -1.2279 -0.0009 -0.0048 0.0147 0.0057 0.001 0.0024 1.215 -1.2005 0.0021 -0.0023 0.0116 1.218 -1.1976 -0.0036 0.0028 2.163 -2.1509 2.1721 -2.1551 0 -0.0068 0.8179 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014295C100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 63.4024 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.926 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 18202279191330063464 11046707 91 18334855021941385897 11471102 20 15285359522679124916 11796584 16 18197499532896117734 12236239 1 17748545935171230396 12507560 40 18130216151263197704 13288520 33 18411702079797164100 13675066 3 17846493729909248476 13760787 5 16298390132819227760 13862211 1 18339641274126570719 14252887 29 16487263149327413204 14386348 63 17775570831638934054 15042514 8 18267588095104214879 15375358 24 17632291242604649924 16752209 62 18334285492477784483 17804303 29 18413388761031415393 17834072 33 18113058255184345620 1813 80 17168424857831606742 18186145 218 15502378954220882724 19422 9 17967818262049081236 200 152 16660361480606185637 20279233 1 17704075087868882276 20645477 70 14418402265988215392 21065201 7 18412257311831595720 21267235 1 18335991942924363619 22646028 28 18186518821442490914 23175994 123 17275387598869331608 23402539 116 18409725140800562525 23402655 69 14273445990092324207 23532345 12 18259706700575517548 23557571 272 18273222984046151461 23559900 14 18342172297552217840 23598291 2 17822019717460776540 26918003 58 16487259884920289291 296302 2 13110965327103900149 312423 11 18188224207222646389 4214541 1 18410573963692861160 465052 167 18118133682879737347 474 4 16952263259591486444 5104073 3 18412828014053553721 559249 180 18187920629985333043 573450 72 18333727987999672968 59755656 215 18411698760478937239 602551 16 18412543219430872434 69090 78 17489864981766989551 77492 1 17676206866256974441 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 346.72 10.38 1.67 1.04 3.77 0.15 0 -3.95 -0.02 -2.25 0.01 1.34 0.06 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 746.899 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 187.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.57 10 0.03 11 -0.18 12 -0.15 13 -0.15 14 0.62 15 0.62 16 -0.03 17 -0.15 18 -0.15 19 0.69 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.37 26 0.37 27 0.4 3 -0.57 4 -0.54 5 -0.63 6 -0.49 7 -0.49 8 0.81 9 0.03 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 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 5 anion 1 6 donor 1 7 donor 6 6 7 10 14 15 19 rings 6 9 12 13 16 17 18 rings 19 0 0 0 0 0 0 0 1 5