6339367 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 17 17 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 14 14 16 16 17 17 18 19 20 20 21 21 22 18 19 12 13 15 8 12 13 13 15 32 9 10 11 23 24 25 26 27 28 29 30 31 14 15 16 17 33 18 19 20 21 22 34 22 35 36 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 14 12 15 16 17 33 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 -2.0392 -2.1819 -0.2103 4.1934 0.8057 2.0047 2.469 2.4717 1.9426 4.0039 1.9525 0.6105 2.9755 0.1845 1.1467 -1.1263 -2.166 -2.6658 -2.7284 -3.6805 -3.7431 -4.2191 2.1658 2.4218 0.8675 4.4657 4.4587 4.3176 0.8801 2.4433 2.1709 3.1627 -1.4769 -4.0631 -4.1741 -5.0089 0.455 0.7077 -1.1098 0.4499 3.5333 -0.3782 1.9456 -1.7608 -2.4986 -1.772 -2.4463 -0.1943 0.6456 1.2299 2.3547 1.5124 0.5301 -0.0264 0.0846 -0.9835 -0.8724 -1.4065 -1.9401 -3.4809 -2.6933 -1.4057 -1.4108 -2.8291 -2.6551 -3.4178 -1.8443 2.6885 2.5414 -1.4106 -1.2138 -2.152 -2.7576 2.7142 0.0459 0.033 -0.0798 0.0091 -0.0267 0.0362 -1.1991 0.0303 1.3053 0.0117 0.0055 -0.0258 -0.0478 -0.0388 -0.0206 -1.2176 1.195 -1.1999 1.2126 0.0151 -2.1161 -1.2923 -1.1875 0.9564 -0.9012 0.0334 1.3043 1.4422 2.1956 -0.0343 -0.064 -2.1235 2.1504 0.0289 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0060BB2700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 93.3351 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17676205805410387627 10764073 3 13949246603536926753 10967382 1 18338234981009708384 11578080 2 17677046828779390356 11582403 64 16095367690046870645 12236239 1 17775007933678748749 12363563 72 18261109617356805642 12553582 1 18339647724354799734 12596599 1 18129958762236307427 12788726 201 17763445228350689956 13009979 54 17846509105538942026 13140716 1 18050566549583563624 13224815 77 18272083868657074122 13911987 19 18115599274112259812 13965767 371 17055318070511891353 14787075 74 18260276265353470394 14844126 61 16893699546401566786 15375462 189 17917713564837767609 16945 1 18338234976303589780 1813 80 18201171952871343494 18927931 339 18049445834114301238 200 152 18272365404153463703 20645477 70 18338504331283355855 22112679 90 16987997336012211165 2255824 54 18196941178135820324 23184049 29 18048313349842550714 2334 1 18338234860497617896 23402539 116 18267298738730283402 23419403 2 14571735780899496673 23526113 38 17895183394362873201 23559900 14 16733252504499925410 23598291 2 17988094300173790263 23728640 28 16967438302160020875 238 59 17903035075706034663 2748010 2 18265889160196003196 6287921 2 17560251236041581631 6992083 37 17915472596736645017 7097593 13 18058748917707102609 77492 1 17775291620426687669 81228 2 17619614800917168592 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 428.92 7.14 2.8 1.81 0.14 0.98 -0.03 -3.41 0.24 2.27 -0.01 -2.13 -0.06 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 908.726 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 240.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.18 12 0.62 13 0.69 14 0.03 15 0.62 16 -0.18 17 0.03 18 0.18 19 0.18 2 -0.18 20 -0.15 21 -0.15 22 -0.15 3 -0.57 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.57 6 -0.42 7 -0.49 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 4 8 9 10 11 hydrophobe 6 17 18 19 20 21 22 rings 6 6 7 12 13 14 15 rings 22 0 0 0 1 1 0 0 1 3