54713515 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 16 9 9 9 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 5 6 7 7 8 8 8 9 9 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 18 19 21 22 23 17 19 20 20 20 21 36 22 10 17 18 22 34 10 13 14 15 16 12 17 18 16 20 24 25 26 27 28 29 30 31 32 33 19 21 23 23 35 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 31 32 33 34 35 36 -0.6926 1.3742 -0.4297 -0.4303 -3.702 -4.6634 1.7858 -2.4521 4.0513 2.5802 -0.1084 0.778 4.7375 4.731 4.4563 2.1478 0.4664 -1.5318 -1.9869 0.3286 -3.3645 -3.8186 -4.2566 4.6411 4.293 5.8097 4.2822 4.6337 5.8032 4.0637 4.0596 5.545 2.8539 -2.1093 -5.325 -4.6729 2.5525 -3.367 -2.8221 -2.8227 3.1091 -1.557 1.5836 -0.9022 0.7589 0.4922 0.0318 -1.0655 0.1399 0.1455 2.2688 -0.8217 1.2995 0.139 1.4421 -2.4929 1.7778 -0.6632 0.7737 -0.9508 0.5355 0.3679 0.5455 -0.9451 0.373 2.7793 2.7832 2.395 -1.6447 -1.8564 0.9615 3.1724 0.0039 0.0014 1.0861 -1.0827 0 -0.0044 0.0028 -0.0011 -0.002 0.001 0.0017 0.0008 1.2535 -1.2636 0.0004 0.0002 0.0028 0.0008 0.0012 0.0015 -0.0002 -0.0023 -0.0019 1.2821 2.1744 1.2733 -2.1805 -1.2967 -1.2877 0.8877 -0.8828 -0.0018 -0.0011 -0.0016 -0.0032 -0.0012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342DCAB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.9663 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 10411042 1 17401769022074079458 10498660 4 18410012100429592884 10616163 171 18411139104538227589 10906281 52 18261972798936568297 10967382 1 18410575058909105889 1100329 8 18050285061837897843 11578080 2 16808411661783842375 12236239 1 17894628158977927608 12390115 104 18271541843848070864 12403814 3 17531235205967818668 12592029 89 18409169887528632634 12788726 201 18048875501090583466 12839892 36 18337373955867694474 13140716 1 17977379765593546034 138480 1 17689997838735548066 13862211 1 18338510949469496195 14178342 30 18338514127877307217 14223421 5 18121217584829164493 14251751 93 18272083915943685447 14787075 74 18201154476623178241 14790565 3 18338525226015115404 15042514 8 18193557993620924595 15196674 1 18410856542475790116 15209289 33 18342738567557147657 15536298 74 18270963419068855526 16752209 62 18410296938708106776 16945 1 18338797930525318790 17349148 13 18113902671213468780 17980427 23 17676216779041656829 19591789 44 18411981381673468692 20028762 73 17985829474120981599 20510252 161 18271810146080762216 20905425 154 18269276750935953119 21267235 1 18410583911211288317 21421861 104 17754173085484927409 21524375 3 18410290298630735914 22182313 1 18268737002628499422 22393880 68 18268997496457165806 23227448 37 18197497548579146044 2334 1 18411136917988358765 23366157 5 17898013425834979002 23402539 116 18341886437297340420 23558518 356 17540251377821009136 23559900 14 18124589774106755546 2748010 2 18339089198032745719 2871803 45 18411695504782437335 335352 9 18410573938650739740 34934 24 18340199684019563093 350125 39 18265052423647422222 352729 6 18265062503329140886 43471831 8 18336543828825726698 474229 33 18410572932990140579 4990 188 18059583455786218484 5104073 3 18337954485022018929 58051976 378 18340764853843368125 59755656 215 18410012139690635303 6138700 20 18194971743169569974 633830 44 18272649022166342468 7364860 26 18052536565172219598 9709674 26 18410300193876826086 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 433.66 9.02 3.35 0.81 2.09 1.38 0 -3.37 0.01 -1.18 0 0.69 0.17 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 946.308 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 241.7 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.08 10 0.17 12 -0.14 16 -0.15 17 0.3 18 0.06 19 -0.01 2 -0.34 20 1.16 21 0.12 22 0.62 23 -0.14 3 -0.34 33 0.15 34 0.37 35 0.15 36 0.45 4 -0.34 5 -0.53 6 -0.57 7 -0.57 8 -0.49 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 4 9 13 14 15 hydrophobe 5 1 11 17 18 19 rings 6 7 10 11 12 16 17 rings 6 8 18 19 21 22 23 rings 23 0 0 0 0 0 0 0 1 9