73010930 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 47 16 8 8 8 8 7 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 1 1 2 2 5 6 6 6 7 7 7 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 4 12 22 15 23 18 8 10 14 8 9 11 13 12 16 11 18 27 19 15 28 17 29 17 20 30 31 24 21 32 21 33 34 35 36 37 25 38 39 40 41 42 26 43 44 45 46 47 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 2 2 1 2 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 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 47 -0.5792 3.3188 -0.3274 0.2529 -2.9867 -0.7782 -1.0825 -0.1287 -0.7802 -2.132 -2.3452 -0.5351 1.292 -0.1047 1.9456 -0.7344 1.2344 -3.1316 -0.2442 -0.4436 -0.1985 -2.2689 3.9154 -4.444 5.2942 5.9916 -3.308 1.7833 -0.6631 -0.9227 1.7957 -0.0582 -0.4084 0.0259 -2.3653 -2.5148 -2.9235 3.3585 4.0124 -5.0899 -4.2288 -4.9526 5.2056 5.9067 6.9819 5.4183 6.1213 -2.0797 1.9943 -0.6503 -3.0134 3.8814 1.9256 -0.2645 0.7253 -1.6409 1.684 0.3415 -2.5525 0.7554 3.1358 1.9229 -2.0592 3.1633 2.6769 -3.8826 -3.3895 -4.3012 -2.3438 0.7777 2.3102 1.0729 -0.1896 -0.1523 -0.178 4.0343 -1.3632 4.0811 -4.616 -3.7155 -5.3373 -2.0723 -3.399 -1.7153 0.2743 0.1074 1.7629 1.6996 3.2224 1.7824 1.5741 0.0514 -0.6828 -0.8988 -1.8473 0.5305 -1.9362 -2.5886 0.2313 0.2192 0.5929 0.4886 0.8671 0.1561 0.3836 -0.1596 0.5957 0.0528 0.4358 2.1969 0.1546 -0.1041 0.1433 2.5 1.4732 -2.3292 0.1235 -0.813 -0.4469 -0.9204 0.4005 0.8445 -0.1698 3.0112 0.0257 -0.6361 3.5354 1.7094 -3.3827 -2.1955 -1.7247 -0.6799 0.9866 -0.122 -1.6941 -1.1375 -1.2786 0.3123 -1.3195 -1.7118 -0.0966 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 045A0EF200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 69.0198 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.79 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 18051733011182960987 107951 10 18262247633608957142 11578080 2 10538107925293520215 12156800 1 16482700171460905358 12160290 23 18126582329647345329 12553582 1 17186726563646042848 12788726 201 17979893210388203849 13140716 1 18264200318641071688 133893 2 17690284811296966809 14659021 117 18195225927707531256 15422964 175 17255967195802725344 15664445 248 16901875519228279581 15961568 22 16896233912424787786 1813 80 16682912764682001901 20101258 96 17905903822187445416 20465049 17 17834077087253254215 20567600 347 18339362955306971845 20602899 9 16989126456685382340 20905425 154 17330546545539245730 21133410 230 17683853939547932378 21133665 82 18195535792887372014 23366157 5 17539131649270507113 23419403 2 17623057487940742403 23557571 272 14648611770182948771 3298306 158 18267872675130439654 3411729 13 17979079275874576641 3759504 43 18186804673101964368 3797600 57 14448039275634292946 6138700 20 18124598574890150206 6669772 16 18338239237174891662 70251023 43 17840016687283069198 7097593 13 16897955231667584539 81228 2 17837189838688120137 9709674 26 18196087979025411168 9925002 15 17333593438167712903 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 510.46 6.63 6 1.98 13.72 0.91 0.65 -3.57 2.27 -5.14 -1.13 -1.12 2.8 0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1093.091 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 285.3 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 31 42 38 33 26 29 34 43 9 49 44 28 46 32 48 10 36 25 6 45 18 15 37 12 40 13 5 30 3 19 7 21 17 20 11 27 16 47 24 2 4 39 23 14 41 22 8 35 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 1.2 10 -0.24 11 -0.15 12 -0.01 13 -0.11 14 -0.18 15 0.08 16 -0.15 17 -0.15 18 0.59 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.11 23 0.28 24 0.06 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.65 5 -0.57 6 0.33 7 -0.05 8 -0.2 9 0.05 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 5 6 7 8 10 11 rings 6 6 8 13 14 15 17 rings 6 9 12 16 19 20 21 rings 26 0 0 0 0 0 0 0 1 2