71433528 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 16 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 6 8 9 10 15 16 12 28 14 29 16 30 17 18 34 13 18 27 13 14 20 16 21 15 22 17 23 24 25 26 19 31 32 33 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 3 14 13 20 2 1 13 11 12 16 21 1 1 14 4 12 15 22 1 1 15 2 14 17 23 3 1 16 2 5 13 24 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 4.5808 -0.0885 -1.3433 0.2345 -1.5371 2.9897 -4.3208 5.191 4.7234 5.1544 -3.4813 -1.2986 -2.1077 0.1661 0.7292 -1.442 2.1432 -4.4732 -5.8195 -1.7378 -2.1101 0.7715 0.7532 -1.9719 2.4985 2.1716 -3.7141 -0.8461 -0.0893 -1.5271 -5.7493 -6.537 -6.1699 6.1593 0.2381 -1.2614 -0.0115 1.6496 -2.436 0.0238 1.6927 0.7509 1.3161 -1.0657 -0.3091 0.6456 -0.1348 0.7499 -0.6299 -1.4723 -0.5525 0.6245 0.1822 1.6421 0.4748 1.1723 -1.2677 -1.8967 -1.5584 0.0408 -1.1369 0.5343 2.5144 -3.3144 -0.1036 1.0019 -0.6711 0.9368 0.0114 -1.0745 2.0069 -0.7972 0.3879 0.332 -0.7426 1.4347 -0.9495 -0.2657 0.0997 0.7424 -0.3047 0.3073 -0.0803 -0.658 -0.646 -0.1557 0.3518 0.8724 -1.219 1.118 0.8131 -1.5194 -0.8984 -1.5673 0.641 2.6397 -0.4927 -0.0285 1.4052 0.2575 -0.2353 1.4359 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0441FD3800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 34.1822 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.158 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18272365412389911916 10366900 7 16845299349778694634 11132069 177 18341611547080377242 11315181 36 17775289378849235874 11401426 45 18202561778666075053 12011746 2 17703794717031121308 12592029 89 18261392208893274475 12969540 114 17489289880945035797 13533116 47 17916870119361197918 14123238 8 13912325676710320388 14943859 89 17894911828234234849 15048467 5 17989486320639184649 15375358 24 18060702796966646662 16945 1 17702935947205535383 17834072 33 13183014138023424136 17834076 25 17703791409922023697 187816 3 17418375787895650515 200 152 15697998530905622563 20645477 56 18407758148789345389 20645477 70 17346326942753948310 23402539 116 18409724063243500853 23559900 14 17703788150442675426 3545911 37 18343586239857075902 4340502 62 17095528374770274243 59755656 215 18341616954708538654 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 337.06 11.45 1.56 1.09 4.08 0.46 -0.32 -3.16 -0.35 -0.32 0.23 0.22 -0.17 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 664.064 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 201.1 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 34 11 31 15 16 9 28 20 8 40 32 3 41 12 30 38 37 7 33 13 26 14 36 29 17 35 19 6 42 22 25 21 39 2 24 27 4 23 18 5 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 1.67 10 -0.65 11 -0.73 12 0.28 13 0.3 14 0.28 15 0.28 16 0.56 17 0.28 18 0.57 19 0.06 2 -0.56 27 0.37 28 0.4 29 0.4 3 -0.68 30 0.4 34 0.5 4 -0.68 5 -0.68 6 -0.46 7 -0.57 8 -0.68 9 -0.65 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 6 2 12 13 14 15 16 rings 19 5 4 1 0 0 0 0 1 2