4421 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 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 1 1 1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 14 15 17 17 17 11 16 29 16 6 8 9 6 13 7 11 12 14 18 19 10 20 11 16 15 21 15 17 22 23 24 25 26 27 28 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 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 28 29 1.4946 3.7886 4.0613 -0.0473 -2.2994 -0.9554 -0.4389 -0.6368 1.3131 1.9023 1.028 -1.3101 -3.1185 -0.8821 -2.6788 3.3637 -4.5842 -1.5619 0.0473 1.8907 -0.9393 0.0481 -1.5888 -1.296 -3.3708 -5.0678 -5.039 -4.7793 4.767 -2.31 -1.2526 0.8674 1.4067 0.5282 0.3262 -0.9651 2.7231 1.1832 -0.0032 -1.1914 -2.0466 -0.5384 3.431 -1.832 -0.0606 -0.2658 2.679 3.339 2.0931 -3.0553 3.5434 2.8751 4.429 -2.6594 -0.5571 -0.8225 0.7993 -1.3242 -0.2952 0.47 -0.3778 0.2899 0.1939 0.1414 -0.062 0.499 0.2345 0.0458 -0.12 -0.211 0.0463 -0.8228 -0.1561 0.0127 0.1114 1.0867 1.0976 0.3644 -0.3693 -1.3896 -1.4475 -0.6479 -0.2697 -0.8265 0.9369 0.2749 0.4632 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000114500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 46.1472 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.684 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18411982498206710074 11132069 177 18343015614412046298 11471102 20 18411978078938706583 11680986 33 17979633768836178449 12553582 1 18411132562833452890 13132413 78 18339928245827632893 13140716 1 18268705181125476754 14614273 12 18267585710605561685 14648413 74 17975695305553751497 14790565 3 18339939189404907049 15196674 1 18340486758979636355 15536298 74 17986391307139454904 16945 1 18412544284255558234 193761 8 17907298754102017819 20510252 161 18271242720966330968 20511035 2 17769374160182733703 20588541 1 18413110571520095691 20671657 1 18050856816727788917 21029758 11 18343014519538341969 21029758 27 18335148638964735161 21267235 1 18411991251413863034 21339142 126 18340477885513788958 21421861 104 17971472901435182651 21501502 16 18195531389601478858 221490 88 17904201773961239619 2334 1 18052254286962739144 23402539 116 18272079500844074463 23419403 2 15664137812092954835 23463225 33 18410292544766736842 23558518 356 17974859371336295619 23559900 14 18272090552470140492 238 59 16238686380426715349 2748010 2 18196926897321692048 3071541 12 17907017627102391969 3071541 158 18191866932089548845 34934 24 18411974797341105738 350125 39 17979364066164339800 352729 6 17764020272863178801 5104073 3 18340205288303337611 528886 8 18341890830959492658 537710 114 18410299137346364004 589210 1 17979074881705580014 7364860 26 17837492221233272481 81228 2 18338531728489502641 8809292 202 18262238927525956915 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 322.28 6.15 3.02 0.69 0.51 2.33 -0.03 -1.91 0.16 -0.56 -0.47 -0.02 0.18 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 693.332 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 176.7 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 20 1 -0.57 10 0.03 11 0.47 12 -0.15 13 0.17 15 -0.15 16 0.71 17 0.14 2 -0.65 20 0.15 21 0.15 25 0.15 29 0.5 3 -0.57 4 -0.57 5 -0.62 6 0.41 7 0.09 8 0.37 9 -0.05 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2 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 cation 1 5 acceptor 3 2 3 16 anion 6 4 6 7 9 10 11 rings 6 5 6 7 12 13 15 rings 17 0 0 0 0 0 0 0 1 1