10420351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 9 9 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 14 5 22 23 6 7 15 8 16 17 9 18 19 9 10 11 12 20 13 21 13 14 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 5 4 6 7 15 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 -3.1423 -3.6459 -3.1444 4.5826 3.266 2.1815 2.798 0.961 1.3108 -0.3658 0.3409 -1.3509 -1.0001 -2.7914 3.3073 2.339 2.1168 3.1573 3.1025 -0.6297 0.6095 4.5647 5.2493 -1.7664 1.0191 -0.7823 1.039 0.6972 0.3605 1.3525 -1.037 0.4868 -0.8691 0.8822 -1.8571 -0.1075 -1.467 0.2827 0.3792 1.6912 2.2164 -1.8175 -1.2677 1.9348 -2.9079 0.6994 -0.0265 -2.238 -1.0873 0.0218 1.0872 -0.1428 0.3745 -0.0913 -0.0782 -0.0293 -0.0223 -0.0263 -0.0125 -0.0034 0.0033 0.0065 1.4728 -1.1216 0.577 0.5993 -1.1054 -0.043 -0.0186 -1.162 0.1238 0.0151 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009F007F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 24.2657 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.381 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18261111855066207228 10608611 8 18408599270874049188 10980938 120 18335981991427038554 11132069 177 18411410726859896280 11471102 20 18410851023458606716 11543360 7 15697707212059262568 12346645 44 18342742883788186304 12491281 212 18272378559105496275 12932764 1 17967817094034300011 13380535 76 18411701010693607942 14144814 61 18412544292935241728 14325111 11 18411418410092139123 14897335 6 18412539933817866166 14993402 34 18409447007439984436 15219456 202 18187925019605173533 15309172 13 18409171004067051011 15536298 74 18272653411780946718 15775835 57 18411983563390163522 16945 1 18338234851786338030 17844478 74 17967538947704671149 18186145 218 18342181024851371116 193761 8 17690279734592205766 200 152 18201710778621119471 20645477 70 18267013973244212943 21501502 16 18193556907325799998 21524375 3 18410292553240821790 23235685 24 18411975871399122512 23402539 116 18060412534344436557 23402655 69 18341881958221593765 23463225 33 18335136479848925746 23559900 14 18201162152848146012 25 1 18412545383936062518 2748010 2 18339085998477568302 4990 188 17917723387617890910 5104073 3 18411136918072924682 528886 8 18411412934357093946 53812653 166 18341891922397793296 63268167 104 18412543180480650843 6333449 129 18341330088661342406 69090 78 18271239520909844031 7364860 26 18270400460863583942 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 261.31 6.38 1.58 0.72 0.59 0.43 -0.01 -1.75 -0.04 0.08 0.02 -0.3 -0.12 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 565.245 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 146.2 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 19 1 -0.34 10 -0.15 11 -0.15 12 -0.14 13 -0.15 14 1.16 2 -0.34 20 0.15 21 0.15 22 0.36 23 0.36 24 0.15 3 -0.34 4 -0.99 5 0.27 6 0.14 7 0.14 8 -0.14 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 4 cation 1 4 donor 5 5 6 7 8 9 rings 6 8 9 10 11 12 13 rings 14 1 0 1 0 0 0 0 1 1