57339345 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 34 35 9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 6 -1 9 1 1 2 3 4 5 6 7 8 8 8 9 10 10 11 11 11 12 12 13 13 15 15 15 16 17 17 19 20 20 21 21 22 23 23 25 25 26 24 24 24 14 18 9 9 10 12 27 19 14 17 13 14 21 16 20 18 23 16 19 24 28 18 29 22 22 30 25 31 32 26 33 26 34 35 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 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 34 35 4.0391 3.7994 2.1099 -2.6766 -2.577 5.5696 5.8122 -0.3367 5.1022 -1.4239 -3.8642 1.0181 -3.8481 -2.6572 2.7742 1.4235 -1.4344 -2.6223 3.7197 1.9637 -5.0359 3.3144 -4.9991 3.1755 -6.1823 -6.1639 -0.5353 0.7003 -0.5641 1.6598 -5.0769 4.0398 -5.0081 -7.0904 -7.0575 1.4942 2.3585 2.2923 -2.4066 2.1997 0.252 -0.6229 -1.7052 -0.3274 -0.8849 -0.5 -1.3559 0.7038 -1.3485 0.2318 -0.1158 0.2747 1.1472 -0.6607 -2.2483 -0.9107 -1.9007 1.498 1.5681 -0.1173 1.0845 -2.6897 0.5724 0.6296 -3.2172 -1.8434 -2.6066 2.439 -0.4374 1.7002 1.84 -0.1347 1.2324 1.0023 -1.7028 -1.2862 0.7125 -0.22 -0.2776 -0.3171 0.3109 -0.2323 -0.3939 0.3822 0.2496 0.2612 -0.9862 -1.0779 -0.2558 -0.7377 0.9584 -0.7495 -0.4539 0.7861 0.8974 0.1926 -0.0747 0.6896 -1.53 -1.1256 1.5146 -1.1467 -0.9973 1.4001 0.1466 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 036AEDD100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 85.2421 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.849 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260544546211578128 10319926 262 18114451293330071130 11045977 3 18409731768499173665 11595378 159 16660636328485165165 12035758 1 18269816702331164536 12236239 1 15647057049089438583 12403259 415 18410288107886373541 12596602 18 15719683124951003853 12730499 353 18341337725197922086 12925494 130 18196931077053781049 13402501 40 18409730651375302841 13583140 156 17169521121741095501 14341114 176 18260552203700403902 1813 80 16515686671677573981 20645477 56 18408041797573681479 21033648 29 18261381214251841213 21792961 116 18339373955398939414 22122407 14 17417827132010103257 221357 26 18201439125522692004 22289505 5 18272374135901104438 23557571 272 18186525388769207589 23559900 14 18115595837859016783 350125 39 18408890628670578948 3545911 37 18412267229006183323 5104073 3 18339356478200988290 59755656 215 18411987927282989590 9995097 60 18342176673986437131 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 479.81 14.35 2.33 1.19 2.25 0.23 -0.04 2.94 -2.01 -0.76 -0.05 -0.17 0.39 2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1067.07 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 256.6 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 7 18 23 3 16 4 21 2 6 17 22 24 15 14 19 11 8 12 5 10 13 20 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.34 10 0.11 11 0.09 12 0.1 13 0.09 14 0.47 15 -0.14 16 -0.15 17 -0.14 18 0.47 19 0.13 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 1.16 25 -0.15 26 -0.15 27 0.4 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.57 6 -0.52 7 -0.52 8 -0.6 9 0.91 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 cation 1 8 donor 6 10 11 13 14 17 18 rings 6 11 13 21 23 25 26 rings 6 12 15 16 19 20 22 rings 26 0 0 0 0 0 0 0 1 3