65058417 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 16 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 16 18 18 19 19 20 20 21 12 15 17 43 17 6 7 8 12 16 9 10 11 12 13 22 14 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 37 38 16 18 19 20 39 21 40 21 41 42 1 1 1 1 2 1 1 1 2 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 1 2 2 1 1 1 1 2 1 1 7 4 12 13 22 3 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 -0.9991 -0.1253 1.8985 1.9596 -1.207 3.2802 1.104 2.0909 4.2074 3.1292 3.8406 -0.3646 1.4843 0.8629 -2.5511 -2.4655 0.9721 -3.7575 -3.6301 -4.895 -4.8344 1.0867 2.3789 2.8797 5.1136 3.8809 4.5935 4.0862 2.9648 2.4118 4.8273 3.9551 3.1843 1.3014 2.4507 0.7981 -0.0436 0.7267 -3.8122 -3.5939 -5.8389 -5.7295 -0.0824 -1.476 3.7527 3.6641 -0.5575 -0.4221 -1.1943 -1.218 0.8652 -0.45 -2.6555 -1.1254 -0.9854 -0.746 1.628 -0.8932 -0.362 3.1054 -0.9053 0.1755 -0.3671 0.1669 -2.3107 1.1827 1.2875 -1.0593 -0.242 0.4896 -3.1665 -2.8215 -3.2173 -1.5995 -0.0947 -1.6454 0.3065 -1.0805 -1.2534 1.3465 1.4938 -1.3204 0.5953 -0.3665 0.5812 4.7174 -1.134 -0.678 0.3594 -0.3121 1.2108 -0.3471 0.6709 -0.0065 0.6197 0.0893 -1.7726 0.3766 2.0762 -0.4947 -0.6602 0.6303 -0.2084 -1.3787 1.2203 -0.7718 0.5106 0.6749 0.9984 -0.6471 0.7544 1.6327 0.2039 -0.0953 1.159 -0.5231 -1.8287 -2.1257 -2.4805 2.3083 2.4441 2.7744 0.0305 -1.574 -2.3804 2.2216 -1.3107 0.9665 -0.5057 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E0B67100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 75.6514 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.723 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17530683213019249131 104564 63 18118969091881951356 10906281 52 18263656198610109536 11578080 2 17699541690264626730 12166972 35 18131061633277218249 12236239 1 18060419097112863691 12293681 25 16837973054700404758 12293681 4 18187375306588095107 12553582 1 18410017598166930342 12617007 42 18342466936698155956 12788726 201 18189904102376596730 13009979 54 17846232050294406579 13134695 92 18408323276428264420 13464514 151 18120099630849417332 13583140 156 18187363259975534171 14115302 16 17489872660994661967 14250199 8 18338797926626074853 14341114 328 11674887705287298559 15210252 30 17530971263079662092 15238133 3 17677600982634364433 15848700 24 18411138009273990510 15848702 151 18343584027632530903 17357779 13 18261664892182622109 17492 89 18198906005626042855 17980427 23 17561075938433949168 1813 80 18271252624939330486 18186145 218 18261104201830358563 18335252 114 18265883672077287861 18785283 64 17970922277958733337 19078846 21 18042672927942747073 20645476 183 18058447776096697567 21033648 29 17240754104408844917 21285901 2 18057896735881652086 21503847 285 18410013239038635193 21524375 3 17396412183889783664 21641784 216 17897185549909445420 221357 26 18261105241312534997 2255824 54 18341049713365207550 22620623 9 17911254827414808740 23175994 123 18260554385380422219 23402539 116 18342173311000774402 23419403 2 14213967883108206386 23557571 272 18269835320755955242 23558518 356 17610621190817847523 23559900 14 16272209665692927942 23598291 2 18202010948973278093 3060560 45 18411411817360200582 312423 11 17987523774589467023 474 4 18194393618173129488 6438718 38 18054512400610886897 7164475 11 18046913676083526014 7364860 26 18268427008947253600 7495541 125 18114191877495419995 74978 22 18338236076079156547 7832392 63 18340206396430987054 81228 2 18118130177990907152 84936 182 17841712108084827601 9971528 1 18272370862903903142 9981440 41 17476066307922035273 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 414.32 8.43 3.1 1.45 5.98 4.61 -0.15 -3.19 0.95 -2.7 0.62 -0.04 -0.44 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 857.678 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 240.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 27 30 26 20 16 15 29 3 21 8 11 19 25 6 28 23 7 4 24 5 10 17 13 2 12 14 9 18 22 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.08 12 0.2 14 0.06 15 0.04 16 0.23 17 0.66 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 3 -0.57 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.5 5 -0.57 6 0.27 7 0.45 8 0.27 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 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 17 anion 4 6 9 10 11 hydrophobe 5 1 5 12 15 16 rings 6 15 16 18 19 20 21 rings 21 1 0 1 0 0 0 0 1 1