56695427 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 8 8 8 7 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 1 1 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 16 17 17 17 18 18 18 19 19 19 14 15 16 6 7 24 8 14 25 13 9 10 11 12 11 20 12 21 22 23 15 16 17 18 19 26 27 28 29 30 31 32 33 34 2 2 2 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 25 26 27 28 29 30 31 32 33 34 5.376 -3.6146 -5.4898 -1.1292 4.3168 -2.0568 0.239 2.9575 0.6475 1.1898 2.0066 2.549 -3.3025 5.4074 -3.5447 -4.4385 6.7223 -3.6563 -4.1794 -0.0651 0.8836 2.311 3.225 -1.3595 4.5335 6.7801 6.8102 7.5491 -4.5185 -2.7457 -3.8022 -3.4178 -5.102 -3.8586 1.3352 1.9558 -0.7656 0.4847 -0.7704 -0.4909 0.1687 -0.4576 -1.1646 1.1889 -1.4778 0.8757 -0.1315 0.1093 1.3515 -1.1136 -0.6293 1.9737 -2.4422 -1.9847 2.2317 -2.521 1.7189 1.4701 -1.7647 -1.3022 -1.208 0.0845 1.5541 1.7995 3.0522 -2.9855 -3.0296 -2.3014 -0.0316 1.0589 0.5807 0.014 0.0266 0.0423 0.0169 0.0234 0.0516 -0.0146 0.0548 -0.0115 0.0379 -0.0017 0 0.0672 0.0132 -1.3572 -0.5706 0.0767 -0.042 0.0819 -0.0374 0.0359 0.0526 -0.847 0.937 -0.0395 -1.8818 -1.9348 -1.2506 -0.006 -0.5698 -1.606 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03611A8300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.5505 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18187360983294402541 10912923 1 18187361017685425802 11287383 113 18343303686822390346 11315181 36 18410576192896815529 12091667 2 17530686485478301944 12107183 9 17762338015735386946 12236239 1 18201722876995411290 12403259 415 18342729745483630728 12507557 5 18411699881075011145 13288520 33 18409167718775648711 13631057 29 18339920519582699155 13862211 1 18408318896131717786 15196674 1 18410011001191920722 15778101 99 18270123409534207833 15788980 27 17385445393015948444 17834072 33 18410575115176320892 17844677 252 18341620321472190456 19489759 90 17967813846843618178 200 152 18343864420008236675 20645477 70 18059019380673016254 21236236 1 18409448085381979435 21267235 1 18410581707603188003 21709351 56 18187079559625035316 23081809 10 17531248336310323262 23402539 116 17313101930139061436 23402655 69 18339357470290589948 23557571 272 18272656735953628613 23559900 14 18339913943971717505 34797466 226 17417822789719447452 350125 39 18411420648192333857 3545911 37 18411698760288779493 4214541 1 18411136931063275141 42788 4 18409730660360674946 4325135 7 18408605876786834878 474229 33 18411982481306883502 5104073 3 18410008793494257498 542803 24 16487259875966182610 7495541 125 17489023885236006386 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 358.46 14.33 2 0.77 11.79 0.03 0.08 1.48 -0.03 -2.52 0.27 -0.7 -0.22 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 736.509 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 204.7 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 31 39 23 47 38 46 29 17 26 34 11 53 54 41 30 49 27 42 36 51 33 50 37 4 52 13 45 12 24 16 15 2 40 32 14 18 3 20 43 48 28 10 25 19 8 44 7 22 5 21 35 9 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 25 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.45 14 0.57 15 0.51 16 0.51 17 0.06 18 0.06 19 0.06 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.4 25 0.37 3 -0.57 4 -0.46 5 -0.55 6 -0.49 7 0.1 8 0.12 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 6 7 8 9 10 11 12 rings 19 0 0 0 0 0 0 0 1 34