68985691 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 36 37 38 8 8 8 7 7 6 6 6 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 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 17 17 18 19 19 20 20 20 9 10 12 20 16 18 16 17 19 37 38 7 8 9 21 8 22 23 24 25 26 27 11 12 13 28 14 15 16 15 29 30 18 19 31 32 33 34 35 36 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 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 30 31 32 33 34 35 36 37 38 -2.3475 -3.1024 3.1432 2.8409 5.1899 -3.8651 -4.887 -4.4086 -2.4584 -1.4141 -0.07 -1.7931 0.8951 -0.828 0.5161 2.2853 4.1732 4.3612 5.1737 -3.4047 -4.1784 -5.8912 -4.5702 -3.7734 -5.0917 -1.7999 -2.1371 0.2185 -1.049 1.2389 5.211 4.9806 6.1748 -3.1499 -2.9446 -4.489 5.8985 4.2986 0.6092 -1.9364 -1.3898 0.7079 2.5847 2.321 1.7261 3.1318 1.8332 -0.2835 0.0885 -1.5609 -0.8168 -2.4664 -2.0942 -0.4325 0.4884 -0.784 1.5333 -3.2596 2.5799 1.588 0.9708 3.3217 3.9385 2.5752 1.6986 1.0836 -3.474 -2.8269 -1.3717 1.9983 1.0906 -3.4035 -4.0142 -3.3871 3.2762 3.0798 0.9668 0.1444 -0.4135 0.3759 -0.6395 0.3025 -0.6212 -0.8374 0.2429 0.5336 0.505 0.1212 0.0637 -0.3199 -0.3488 0.0339 0.136 -0.3433 0.3914 -0.2937 1.3061 -0.2396 -1.33 -1.6938 -0.6008 0.7086 -0.7987 0.8365 -0.6547 -0.6989 -0.6568 1.3648 0.445 -1.3492 0.3534 -0.2087 -0.3962 -0.6288 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041CA35B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 56.7298 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.45 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18408887334378045288 10411042 1 17762617695807040707 10498660 4 18341900692716159136 10670039 82 18192447470635921140 11961588 58 18335406955593869457 12107183 9 18190729840072894386 12390115 104 18271262576299427400 12403259 415 18339092496604630241 12403260 363 18053094025946531320 12769317 202 18051397479800908337 12788726 201 18191013706703154899 12969540 114 18117263775660549885 13103583 49 10810206378622961133 14123255 52 18337670789642108889 14142880 1 18260259776641458759 14251764 30 10663518444817634613 14790565 3 18054236431893559137 15196674 1 18412829105618505970 16087824 20 18411416238442835847 17834072 32 18410296878278261056 20510252 161 18201163246957141498 20602899 9 15482376587370256143 20645477 56 18336553724271913097 20715895 44 18266172825453476208 21521721 280 18341053996323431817 22182313 1 18196394553827864247 23227448 37 18410573994000284125 23558518 356 18260554462732415026 23559900 14 18059014974152588638 283562 15 18336261366339367211 2838139 119 18262231101963694213 314194 84 8862067568329378809 335352 9 18267585711449710678 350125 39 18340774865776197017 5104073 3 18413109476862813258 53917941 68 18336532846984370821 6327066 14 18335697213330885941 633830 44 17386017160875098514 7808743 9 18409163311759921209 7970288 3 9438815284725942957 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 384.02 11.08 3.75 0.79 6.54 0.32 0.01 -9.55 1.62 -4.15 0.78 -0.21 -0.18 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 818.408 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 216.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 20 25 19 14 6 11 27 16 13 23 3 18 24 22 28 17 29 5 15 9 2 10 8 7 21 12 4 26 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.36 10 0.08 11 -0.15 12 0.08 13 0.05 14 -0.15 15 -0.15 16 0.43 17 0.05 18 -0.01 19 0.45 2 -0.36 20 0.28 21 0.1 22 0.1 23 0.1 24 0.1 25 0.1 28 0.15 29 0.15 3 -0.28 30 0.15 31 0.15 37 0.36 38 0.36 4 -0.57 5 -0.99 6 -0.19 7 -0.2 8 -0.2 9 0.38 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 2 acceptor 1 5 cation 1 5 donor 5 3 4 16 17 18 rings 6 10 11 12 13 14 15 rings 20 0 0 0 0 0 0 0 1 1