69553079 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 8 7 7 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 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 15 16 16 17 17 18 19 19 20 14 14 37 38 15 20 5 6 7 21 8 22 23 9 24 25 10 11 26 9 27 28 29 30 14 31 32 12 13 15 17 16 33 18 18 34 19 35 36 20 39 40 2 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 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 7 4 10 11 26 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 0.3196 -0.5145 3.6033 -2.259 -2.0018 -3.5656 -1.1262 -3.383 -4.39 -1.5268 0.1654 1.3125 0.1754 -0.4821 2.4873 1.3289 1.3301 2.4692 2.4786 3.5787 -2.4558 -1.6003 -1.3025 -4.0931 -3.3939 -1.0273 -3.5511 -3.4836 -5.0368 -5.0361 -1.7677 -2.4282 -0.6958 1.3462 0.4893 3.3602 0.1357 -1.184 2.5107 4.5045 -2.6859 -4.0768 1.1109 0.4937 1.9581 0.2127 -0.4267 2.6028 1.477 -1.9054 -0.0678 0.368 -0.1859 -2.904 0.6905 0.1301 0.4958 0.5632 0.9288 1.2209 0.413 2.0615 2.4415 -0.666 0.0673 -0.3183 3.0449 3.4043 1.6856 1.364 -2.0956 -2.1434 -0.5239 0.04 0.2802 0.8043 -4.8294 -4.2421 1.0343 1.5639 -1.3521 0.2755 -0.0506 0.2381 -0.1035 -0.4971 -0.1811 -0.0364 -0.2779 0.022 0.5478 -0.137 1.9346 -0.4486 0.5743 2.6415 -1.5325 1.9606 -2.1791 -1.3987 1.3162 -1.1192 0.5858 -0.1136 -1.5708 -1.2607 0.9524 -0.7752 -1.1361 0.6005 1.0751 -0.5549 2.4875 3.7238 -2.1787 2.5375 0.0749 1.0201 -3.2572 -1.8488 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04254BB700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 60.4663 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.478 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18128003886755139537 10498660 4 18341889633297223721 11370993 70 18413394215608135782 11578080 2 17412766259543042232 11640471 11 17822007652829063252 12236239 1 17894341202905580985 12716301 132 18271236248181674963 12788726 201 17826799436119521459 13294875 104 17773298050725475914 133893 2 17978237054319949307 13538477 17 18115294713058221449 13583140 156 17701242858529179016 13681431 1 17550675409192394031 13911987 19 16271095976663230588 13965767 371 17969497100467874165 14004458 79 17979907538541631847 14022347 108 17834387204865843883 14181834 199 17909547264028964983 14817 1 17766803450383662978 15534591 1 17677626413151567688 15852999 172 18130516283519527726 15906896 17 17897176916350115379 16752209 62 18265320893231539271 16945 1 18266175217607159682 1813 80 17171783771191044274 18186145 218 17704075083879999993 20600515 1 17406810252785517563 20671657 53 14620521086033254756 21330990 113 17545866149896403986 21524375 3 17967260805454050141 21756936 100 16880223227817048812 22112679 90 17824238596539736120 23366157 5 17973442097154687091 23419403 2 17263907551178335983 23526113 38 17418100926910158238 23557571 272 17983855872022889112 23598288 3 18042680783353899499 23598291 2 17822557378815362330 238 59 15984813908696884664 298252 57 18334305274590806104 3323516 105 16486967423464831981 3797600 57 17677349319337009025 458136 41 18269004089838574505 5845 1 15972963015832375127 6442390 28 18343311379246175699 68419 9 17898553522129943618 7364860 26 17840856387838573419 77492 1 17822278132694465569 81228 2 17840014479738600211 88987 49 18267856362533516984 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 395.76 5.96 3.07 1.97 2.77 3.86 0.73 -5.21 -1.22 1.77 -0.81 -2.16 -0.22 -0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 855.392 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 217.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 28 7 17 18 23 22 21 6 13 25 20 2 4 27 16 8 11 9 26 3 10 19 12 15 5 14 24 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.57 10 0.06 11 -0.14 13 -0.15 14 0.57 15 0.31 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.8 20 0.16 3 -0.62 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.37 39 0.15 40 0.15 7 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 2 donor 1 3 acceptor 5 4 5 6 8 9 rings 6 11 12 13 15 16 18 rings 6 3 12 15 17 19 20 rings 20 1 0 1 0 0 0 0 1 3