54732224 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 16 8 8 7 7 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 2 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 9 11 12 12 13 14 14 14 15 15 15 16 17 18 10 11 16 30 17 9 10 8 17 28 9 14 15 19 8 10 12 11 13 16 13 20 21 22 23 24 25 26 27 18 18 29 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 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 0.247 3.2093 4.4852 -2.1615 2.2341 -4.367 -0.1681 1.2449 -2.8814 -0.8262 1.6107 -0.9795 -2.3623 -4.8742 -4.8755 2.9631 3.5814 3.9201 -4.8408 -0.5401 -2.9985 -4.4934 -4.5519 -5.9685 -4.4947 -5.9698 -4.5543 1.9481 4.9734 4.1737 1.9071 2.665 -1.9235 0.7749 -1.4214 -0.2 -0.6474 -0.4453 -0.3669 0.5795 0.8851 -1.8011 -1.6492 0.5228 0.5222 1.3139 -1.0896 0.3738 -1.1911 -2.7943 -2.5282 1.5486 -0.0032 0.568 1.548 0.5674 -0.0043 -2.3954 0.6336 2.7943 -0.0004 -0.0002 -0.0005 -0.0007 0.0006 0.0005 -0.0002 0.0002 -0.0004 -0.0006 0 -0.0001 -0.0003 1.2611 -1.26 0.0001 0.0003 0.0006 0.001 0.0002 0 1.3172 2.1666 1.2679 -1.3169 -1.2656 -2.1655 0.0004 0.0008 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034325C000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 39.713 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.741 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18059850692877874951 10608611 8 18336542819339568012 10967382 1 18410856585773583716 11132069 177 18337944679448021121 11471102 20 18410852166136159238 11543360 7 15841268263639224349 116883 192 18270687450524996676 12236239 1 17917991673008549901 12403259 415 18113614574077592133 13140716 1 18410296942686959562 13675066 3 17967535705099158713 13760787 5 18341894091382768285 13862211 1 18338792312735060527 14115302 16 17967545566302281822 14178342 30 17908687776943568130 15042514 8 17833266416386418786 15099037 51 18410290281361390943 15196674 1 18410574024154504807 15442244 35 18412547578733059104 15536298 74 18341612641948904114 16945 1 18338237068406044742 17349148 13 17989209235303484703 18186145 218 17749101214344806946 200 152 17989481918540169295 20281475 54 18343017830694201143 20612939 158 18410011043840972005 20645477 56 18114456859549644613 20645477 70 18413108363833221726 21033648 29 17968364702771027581 21267235 1 18411146809372245274 21452121 103 18340757235083192080 21501502 16 18269552900169164222 221490 88 18335709402769422386 22182313 1 18042666373902223132 23184049 59 18411424998835767275 23402539 116 17988637455097795437 23402655 69 18342457066578511828 23463225 33 18411419527163457278 23559900 14 18413105083047601290 2748010 2 18337956808841898870 29717793 49 17917988357024870029 335352 9 18410856520990605950 34934 24 18341043133691256548 350125 39 18338240362324766064 3545911 37 18337112370625938308 474 4 17896604079587778196 495365 180 17774709970022019192 5104073 3 18338236067283260707 633830 44 17313098683228071045 69090 78 18341609330508351279 7364860 26 18341331175984303080 77779 3 18410294752422170515 90127 26 17748827419260257973 9709674 26 18263928902430288331 9981440 41 17403165392723829137 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 352.58 9.48 2.09 0.79 4.13 0.26 0 0.06 0 -1.89 0 0.92 0.11 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 766.327 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 196.4 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.08 10 0.3 11 -0.01 12 -0.15 13 -0.15 16 0.12 17 0.62 18 -0.14 2 -0.53 20 0.15 21 0.15 28 0.37 29 0.15 3 -0.57 30 0.45 4 -0.57 5 -0.49 6 0.14 8 0.06 9 0.17 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 3 6 14 15 hydrophobe 5 1 7 8 10 11 rings 6 4 7 9 10 12 13 rings 6 5 8 11 16 17 18 rings 18 0 0 0 0 0 0 0 1 44