67379648 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 39 40 41 42 43 44 45 46 8 7 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 25 16 25 5 8 9 5 10 7 10 6 7 11 13 17 26 27 18 28 29 12 14 30 16 19 15 31 15 32 33 20 23 34 24 35 21 36 22 37 22 38 39 40 41 42 43 44 45 46 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 2 1 1 1 1 1 2 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 2.3066 -2.1579 0.0528 0.5227 -1.2529 -1.7444 -0.7889 -2.735 -2.5036 0.8723 -3.1133 2.2784 -1.2429 -3.5389 -2.6024 2.9534 -1.849 -1.4054 2.9659 4.3159 4.3285 5.0036 -2.2413 -0.6962 2.2718 -3.7517 -2.8287 -2.6811 -3.4357 -3.8677 -0.5301 -4.5952 -2.9262 -0.8332 -1.1896 2.4571 4.8486 4.8638 6.0645 -3.2456 -1.5535 -0.8723 0.0806 1.7567 1.7232 3.2868 -0.9423 -1.1926 -0.4001 1.9604 -0.1023 1.1933 2.2226 -1.6675 -1.8421 0.6636 1.4792 0.3909 3.5328 2.7976 3.8253 -0.4015 -2.728 -2.7848 0.9308 -0.6542 0.6782 -0.1143 -3.987 -2.6943 -0.1638 -2.0433 -0.8521 -1.099 -2.4114 0.6973 4.3553 3.0227 4.8573 -2.4502 -3.6108 1.5481 -1.2713 1.0978 -0.3113 -4.3196 -4.7081 -1.9009 -3.418 -0.742 0.7694 0.0534 1.5625 -0.1454 -0.2912 -0.1717 -0.1531 -0.0199 -0.0355 -1.3833 1.0995 -0.2921 0.123 -0.4379 0.0952 0.2518 0.2378 0.4904 -1.9535 1.4736 -1.5248 0.3318 -1.6835 -0.7552 -2.1793 2.6043 2.7563 -1.2164 -2.1114 1.8869 1.0016 0.1369 0.0874 0.3623 0.3377 -2.2234 0.8015 -2.2617 1.0503 -2.5303 -0.8789 -1.9416 -2.6072 3.3222 2.8254 3.5281 2.5957 3.1041 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040421C000000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 100.57 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.768 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17972627414234978014 11578080 2 17489023889309798336 12160290 23 18336531755799362053 12553582 1 18194682789763168767 12714826 92 18059029357533293716 12788726 201 18408040727878580275 13140716 1 18339933713405734465 13583140 156 16878802499574554173 13681431 1 17691956485746089161 14114206 34 18114732862664069871 14844126 61 18413668024094843150 16752209 62 18411972559863396863 20028762 73 17989204846648866133 20101258 96 18124612021931866932 21524375 3 18194121807136851589 23419403 2 16679710815012527205 23558518 356 17824566264222563900 23559900 14 18059014961488953980 23598288 3 18265916789456634389 23728640 28 18341613685568084327 3380486 77 16665099220444711818 3411729 13 17761224215559226849 4340502 62 16444213935963437425 6438718 38 18341066163052878875 70251023 43 17908706472730992471 81228 2 18337659901910822969 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 493.68 7.23 4.58 2.13 8.82 0.12 0.81 0.98 -1.82 -6.95 -0.65 0.46 -2.42 -1.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1065.027 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 269.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 35 26 47 19 20 48 22 5 27 41 13 34 23 46 16 25 17 45 28 33 12 43 49 51 15 6 39 50 42 18 38 32 11 31 3 24 40 7 30 21 52 14 10 37 44 36 9 1 4 8 29 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.36 10 0.62 11 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.29 18 -0.29 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.3 24 -0.3 25 0.28 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 5 0.41 7 0.31 8 0.51 9 0.51 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 23 hydrophobe 1 24 hydrophobe 3 2 3 5 cation 3 3 4 10 cation 6 12 16 19 20 21 22 rings 6 3 4 5 6 7 10 rings 6 6 7 11 13 14 15 rings 25 0 0 0 0 0 0 0 1 1