69647306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 9 11 11 12 12 13 14 15 16 16 16 14 8 24 10 13 7 10 17 7 8 11 12 9 10 13 14 18 15 19 16 15 20 21 22 23 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 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 4.975 -0.5138 -2.5535 -3.3221 -0.2751 0.798 0.8933 -0.5392 -1.6542 -1.5438 1.9858 2.1357 -2.9958 3.2297 3.3044 -3.9244 -0.1772 1.9455 2.2019 4.2621 -4.718 -3.3901 -4.3563 -1.428 1.5132 2.278 -2.0597 1.5296 -1.8917 0.2752 -1.1195 0.9 0.1406 -1.3571 1.0211 -1.762 0.7539 0.3837 -1.0062 0.4009 -2.9026 2.1079 -2.8462 -1.5201 -0.2513 -0.1069 1.3191 2.6072 -0.1078 -0.0547 0.1217 0.9261 0.0828 -0.0055 0.0399 -0.0076 0.0338 0.0832 -0.0481 0.0437 0.0318 -0.0444 0.0016 -1.0964 0.1155 -0.0843 0.0792 0.0053 -0.7235 -1.9044 -1.504 -0.0549 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0426BBCA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 43.7563 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.546 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18114175367192611205 10411042 1 17113539771541441842 10498660 4 18409169943737818604 10608611 8 18411135835904656448 10967382 1 18338235968577931850 11132069 177 18335417984964370888 11471102 20 18409725136747908828 11543360 7 16271920554016165908 12382932 28 18411139138591926586 12390115 104 18198361721979998944 12403814 3 17530678827108670909 12491281 212 18411990143285362091 13140716 1 18336550425737439474 13214271 11 18339640152459001006 13380535 21 18410865347322459138 13380535 76 18411134719012913806 13897977 150 18411135839919905972 14144814 61 18410857620544249585 14897335 6 18410290315773558366 15196674 1 18410012156685809894 15219456 202 18413113874645410414 15442244 35 18194681458618563218 15536298 74 18341896273310570182 15775835 57 18411142433063983488 16945 1 18265051327761050114 18186145 218 18338519625239741084 200 152 17846774130743137206 20510252 161 18271251619927428834 20645477 70 18343019952571952894 21267235 1 18410583885135951662 21501502 16 18410853265758914034 2334 1 18337674229652599555 23402539 116 18269261396390914252 23402655 69 18270953566709394877 23463225 33 18408041788572043274 23557571 272 18200045069796804486 23559900 14 18342179964938688142 2748010 2 18410579521385765031 3312278 4 18411421747487476040 335352 9 18338235938861450734 34934 24 18335976528059657516 474 4 17822016458202993164 4990 188 17918003776147425108 5104073 3 18408885157414962058 528886 8 18410849954022429434 53812653 166 18342173393016434528 58051976 378 18411982464517222804 633830 44 18200318693103728285 69090 78 18411694361836034623 7364860 26 18341896230587977894 9709674 26 18270966739194918950 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 318.62 7.83 2.2 0.74 3.86 0.37 0.05 -3.23 0.7 -0.06 -0.14 -0.31 -0.14 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 669.608 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 183.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.08 10 0.62 11 -0.15 12 -0.15 13 0.49 14 0.08 15 -0.15 16 0.06 17 0.37 18 0.15 19 0.15 2 -0.53 20 0.15 24 0.45 3 -0.57 4 -0.57 5 -0.55 6 0.03 7 0.12 8 0.05 9 0.03 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 7 1 1 hydrophobe 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 6 5 6 7 8 9 10 rings 6 6 7 11 12 14 15 rings 16 0 0 0 0 0 0 0 1 29