71167851 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 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 1 1 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 12 13 13 13 15 15 15 16 16 16 9 15 14 16 14 5 6 17 18 8 9 13 19 20 8 10 11 21 12 14 22 23 12 24 25 26 27 28 29 30 31 32 33 34 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 -3.0968 4.4597 2.7046 -2.3444 -1.3691 -2.7205 0.8988 -0.0255 -1.7885 2.3352 0.4793 -0.8642 -3.7394 3.1535 -3.4372 5.3545 -3.2451 -1.9328 -3.1326 -1.8219 0.3051 2.4188 2.784 1.1908 -1.1159 -4.6649 -3.3479 -3.9844 -2.9441 -3.2516 -4.515 6.3574 5.0586 5.3731 -1.1696 0.3181 0.5075 1.374 0.266 2.0873 -0.5592 0.4654 -0.9583 -0.347 -1.7835 -1.9831 3.1921 0.2079 -2.4506 0.8329 0.976 2.1051 1.3747 2.5174 1.4204 0.3463 -1.2973 -2.5885 -2.9589 2.7889 3.9489 3.6856 -2.6366 -3.2487 -2.4426 0.8698 1.8464 0.173 -0.2878 0.2391 -1.2455 0.7723 0.5487 -0.5333 0.6619 0.8656 0.0281 1.0022 0.1414 -0.1756 -0.303 -0.1474 -0.8144 -0.7523 1.2577 1.4803 -1.2573 -0.9928 1.2675 1.8481 1.3165 -0.0233 -0.5762 0.1201 0.3841 -1.2487 -1.7747 -0.0876 -1.0081 -0.3188 -1.0397 -1.6248 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043DEF6B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 39.5447 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 5 18270679744953293167 11206711 2 18343010117049053515 12186901 62 18273217503715445470 12251169 10 9078849480064168594 13380535 21 18200317606820114483 14123255 52 18336548192380844832 15775835 57 18261395512034205264 16752209 62 18341316868794450379 16945 1 18339632455846425875 17134986 127 18122064191523366807 1741750 31 18268990899514337297 17834072 32 18336267842785961460 18186145 218 17989487420409230168 20300324 65 18341053024842742134 20645477 56 18342185452962893784 20671657 1 17904203633154265651 20871999 31 18343300387707362208 21029758 27 18194966477228344051 21426921 1 18411981386015811285 21501502 16 18264477412882950267 21524375 3 18118399540959461121 22620623 9 17846201285802160351 22926399 65 18412826859113441352 23402539 116 18341890856892859382 23557571 272 18201726166956327268 23558518 356 18113626667930642002 23559900 14 17988927731053332834 23598291 2 18041264475254810042 2748010 2 18200877249622551835 3268164 11 18272085036808765390 394222 165 17829326883092594649 559249 180 18339922615917103682 68521 5 18340198700377132695 7615 1 17896297186857044410 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 311.66 8.25 2.79 0.99 9.31 0.6 -0.01 4.11 -2.48 -4.75 -0.69 0.26 0.07 -0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 630.76 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 183.1 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 19 22 21 27 42 28 45 34 25 31 12 29 3 30 40 23 20 33 15 39 11 35 26 44 2 10 37 32 16 8 7 18 38 36 17 41 24 5 14 13 4 43 9 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 17 1 -0.36 10 0.2 11 -0.15 12 -0.15 14 0.66 15 0.28 16 0.28 2 -0.43 21 0.15 24 0.15 25 0.15 3 -0.57 4 0.14 5 -0.14 7 -0.14 8 -0.15 9 0.08 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 4 1 1 acceptor 1 13 hydrophobe 1 3 acceptor 6 5 7 8 9 11 12 rings 16 0 0 0 0 0 0 0 1 1