!====================================================================================! ! ! ! LIST OF CONFORMERS (LIST FORM 4) ! ! ! !------------------------------------------------------------------------------------! ! ! ! DATE: 2018/06/15 TIME: 13:22:53.37 ! ! 8: 8 ! ! EMPIRICAL FORMULA: C39H42N4O5 ISOTOPES PRESENT MW = 646.300 ! ! FORCE FIELD: MMFF94S(2010-12-04HG) ! ! TOTAL NUMBER OF CONFORMERS FOUND: 49 ! ! STERIC ENERGY: EMIN= 154.7962 EMAX= 162.3186 EAVE= 155.3569 ! ! GIBB'S FREE ENERGY: GMIN= 579.3850 GMAX= 585.5846 GAVE= 580.1189 ! ! MIXING ENERGIES: HMIX= 648.0397 TSMIX= 69.3003 GMIX= 578.7394 ! ! MIXING HEAT CAPACITY: CPMIX= 161.7010 ! ! TEMPERATURE: 25.00 CELSIUS ( 298.15 KELVIN) ! ! ! !------------------------------------------------------------------------------------! ! ! ! DEFINITIONS: ! ! NO. = INDEX NUMBER IN THE ORDER OF THE TOTAL GIBBS'S FREE ENERGY ! ! CONF. ID = IDENTIFICATION NUMBER OF EACH CONFORMER ! ! HE = ENTHALPY CONTRIBUTION OF EACH CONFORMER (KCAL/MOL) ! ! TSE = ENTROPY (MULRPLIED BY TEMP.) CONTRIBUTION OF EACH CONFORMER (KCAL/MOL)! ! GE = TOTAL GIBB'S FREE ENERGY OF EACH CONFORMER (KCAL/MOL) ! ! DGE = RELATIVE GIBB'S FREE ENERGY OF EACH CONFORMER (KCAL/MOL) ! ! GEPOP = DISTRIBUTION IN GIBB'S FREE ENERGY (%) ! ! SE = STERIC ENERGY OF EACH CONFORMER (KCAL/MOL) ! ! DSE = RELATIVE STERIC ENERGY FROM THE GLOBAL ENERGY MINIMUM (KCAL/MOL) ! ! SEPOP = DISTRIBUTION BASED ON STERIC ENERGY (%) ! ! CHIRAL = CHIRALITY EXISTANCE OF EACH CONFORMER ! ! SYM. NUM. = SYMMETRY NUMBER OF EACH CONFORMER ! ! POINT GROUP = POINT GROUP OF SYMMETRY OF EACH CONFORMER ! ! INIT. = FLAG OF EACH CONFORMER THAT HAD USED FOR INITIAL STRUCTURE ! ! REOPT. = FLAG OF EACH CONFORMER THAT HAD BEEN OPTIMIZED AGAIN ! ! NO. NEG. = NUMBER OF NEGATIVE EIGEN VALUES OF EACH CONFORMER ! ! ! !====================================================================================! =================================================================================================================================== CONF. SYM. POINT NO. NO. ID HE TSE GE DGE GPOP SE DSE EPOP CHIRAL NUM. GROUP INIT. REOPT. NEG. ----------------------------------------------------------------------------------------------------------------------------------- 1 00020 646.8672 67.4822 579.3850 0.0000 33.6338 154.7962 0.0000 59.2421 T 1 C1 T F 0 2 00022 647.9960 68.1393 579.8566 0.4716 15.1731 156.0385 1.2423 7.2785 T 1 C1 T F 0 3 00024 647.6566 67.7234 579.9332 0.5482 13.3339 155.5846 0.7884 15.6566 T 1 C1 T F 0 4 00023 648.0189 67.8623 580.1566 0.7716 9.1451 155.9841 1.1879 7.9777 T 1 C1 T F 0 5 00021 648.7865 68.2017 580.5848 1.1998 4.4391 156.8189 2.0227 1.9498 T 1 C1 T F 0 6 00018 648.8821 68.1494 580.7328 1.3477 3.4585 156.8447 2.0485 1.8666 T 1 C1 T F 0 7 00019 648.8884 68.1353 580.7531 1.3681 3.3417 156.8662 2.0700 1.8001 T 1 C1 T F 0 8 00015 649.4780 68.4835 580.9945 1.6094 2.2236 157.5354 2.7392 0.5818 T 1 C1 T F 0 9 00013 649.6460 68.5151 581.1308 1.7458 1.7664 157.7396 2.9434 0.4122 T 1 C1 T F 0 10 00014 649.4875 68.2910 581.1965 1.8115 1.5811 157.5041 2.7079 0.6134 T 1 C1 T F 0 11 00026 649.8584 68.6556 581.2028 1.8178 1.5644 157.9336 3.1374 0.2971 T 1 C1 T F 0 12 00003 650.2862 68.9858 581.3004 1.9154 1.3268 158.3463 3.5501 0.1481 T 1 C1 T F 0 13 00025 649.9800 68.4681 581.5119 2.1269 0.9284 157.8917 3.0955 0.3188 T 1 C1 T F 0 14 00039 650.0352 68.4986 581.5365 2.1515 0.8906 158.1106 3.3144 0.2204 T 1 C1 T F 0 15 00009 650.4904 68.8753 581.6152 2.2301 0.7800 158.4781 3.6819 0.1185 T 1 C1 T F 0 16 00012 650.3112 68.6514 581.6597 2.2747 0.7234 158.3443 3.5481 0.1486 T 1 C1 T F 0 17 00038 650.2516 68.4429 581.8087 2.4237 0.5626 158.2646 3.4684 0.1699 T 1 C1 T F 0 18 00006 650.4332 68.6144 581.8188 2.4338 0.5531 158.4855 3.6893 0.1170 T 1 C1 T F 0 19 00017 650.0227 68.1862 581.8365 2.4515 0.5368 158.0170 3.2208 0.2581 T 1 C1 T F 0 20 00032 650.3878 68.5447 581.8431 2.4580 0.5309 158.3677 3.5715 0.1428 T 1 C1 T F 0 21 00027 650.2620 68.3699 581.8920 2.5070 0.4888 158.2569 3.4607 0.1722 T 1 C1 T F 0 22 00008 650.9295 69.0293 581.9002 2.5152 0.4821 158.9082 4.1120 0.0573 T 1 C1 T F 0 23 00004 650.6802 68.6885 581.9917 2.6067 0.4131 158.7094 3.9132 0.0802 T 1 C1 T F 0 24 00030 650.4957 68.4612 582.0346 2.6496 0.3843 158.6317 3.8355 0.0915 T 1 C1 T F 0 25 00001 651.5699 69.5342 582.0357 2.6507 0.3836 159.5632 4.7670 0.0190 T 1 C1 T F 0 26 00010 650.8168 68.6686 582.1481 2.7631 0.3173 158.8797 4.0835 0.0602 T 1 C1 T F 0 27 00029 650.9344 68.6594 582.2750 2.8899 0.2561 159.0222 4.2260 0.0473 T 1 C1 T F 0 28 00031 651.1457 68.7584 582.3873 3.0022 0.2119 159.1509 4.3547 0.0381 T 1 C1 T F 0 29 00040 651.0987 68.7065 582.3922 3.0072 0.2101 159.0915 4.2953 0.0421 T 1 C1 T F 0 30 00016 651.1825 68.6026 582.5799 3.1949 0.1531 159.1478 4.3516 0.0383 T 1 C1 T F 0 31 00011 651.6070 68.7497 582.8573 3.4723 0.0958 159.5889 4.7927 0.0182 T 1 C1 T F 0 32 00002 652.1870 68.6422 583.5448 4.1597 0.0300 160.3152 5.5190 0.0053 T 1 C1 T F 0 33 00049 653.4143 69.5529 583.8614 4.4764 0.0176 161.5626 6.7664 0.0006 T 1 C1 T F 0 34 00007 652.9320 68.7136 584.2184 4.8334 0.0096 160.9478 6.1516 0.0018 T 1 C1 T F 0 35 00036 653.1284 68.8651 584.2632 4.8782 0.0089 161.3213 6.5251 0.0010 T 1 C1 T F 0 36 00048 653.1876 68.7883 584.3994 5.0144 0.0071 161.2039 6.4077 0.0012 T 1 C1 T F 0 37 00042 653.2420 68.6331 584.6090 5.2239 0.0050 161.2803 6.4841 0.0010 T 1 C1 T F 0 38 00035 653.2375 68.6198 584.6177 5.2327 0.0049 161.3913 6.5951 0.0009 T 1 C1 T F 0 39 00037 653.5986 68.9216 584.6769 5.2919 0.0044 161.6305 6.8343 0.0006 T 1 C1 T F 0 40 00028 653.2225 68.4813 584.7412 5.3562 0.0040 161.1794 6.3832 0.0012 T 1 C1 T F 0 41 00033 653.3312 68.4994 584.8317 5.4467 0.0034 161.3657 6.5695 0.0009 T 1 C1 T F 0 42 00041 653.3437 68.5078 584.8359 5.4508 0.0034 161.3456 6.5494 0.0009 T 1 C1 T F 0 43 00045 653.9176 68.9159 585.0017 5.6167 0.0026 162.0161 7.2199 0.0003 T 1 C1 T F 0 44 00005 653.8898 68.8726 585.0172 5.6322 0.0025 161.7982 7.0020 0.0004 T 1 C1 T F 0 45 00044 654.1693 68.9416 585.2278 5.8427 0.0018 162.1981 7.4019 0.0002 T 1 C1 T F 0 46 00034 654.0366 68.7029 585.3336 5.9486 0.0015 161.9256 7.1294 0.0004 T 1 C1 T F 0 47 00043 653.9848 68.6469 585.3380 5.9529 0.0015 161.8880 7.0918 0.0004 T 1 C1 T F 0 48 00046 654.3942 69.0112 585.3830 5.9980 0.0013 162.3186 7.5224 0.0002 T 1 C1 T F 0 49 00047 654.2529 68.6683 585.5846 6.1996 0.0010 162.1227 7.3265 0.0003 T 1 C1 T F 0 ----------------------------------------------------------------------------------------------------------------------------------- ===================================================================================================================================