# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2004 ##################################################################################### # First 8 molecules are substituents 1,3-7,12 and 13 # # Aligned to substituent 13 for attachment to N (R1) # # Next 11 molecules are substituents 1-11 # # Aligned to substituent 3 for attachment to O (R2) # # # # File Created by: PC Spartan Pro Export # ##################################################################################### @MOLECULE f01N.mol2 9 8 SMALL GAST_HUCK @ATOM 1 C1 -0.0528476 -0.0125062 -2.56785 C.3 1 <1> -0.037 2 C2 -0.0352227 0.0468707 -1.07626 C.2 1 <1> -0.0923 3 C3 -0.0237912 1.1934 -0.385434 C.2 1 <1> -0.1177 4 H4 -0.011104 1.18871 0.700119 H 1 <1> 0.029 5 H5 -0.0597674 -1.05601 -2.89878 H 1 <1> 0.0407 6 H6 -0.026813 2.15763 -0.884428 H 1 <1> 0.029 7 H7 -0.0317018 -0.898792 -0.539246 H 1 <1> 0.0669 8 H8 0.836957 0.465694 -2.98864 H 1 <1> 0.0407 9 H9 -0.949445 0.470912 -2.96774 H 1 <1> 0.0407 @BOND 1 1 2 1 2 1 5 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 7 1 7 3 4 1 8 3 6 1 # # File Created by: PC Spartan Pro Export # @MOLECULE f03N.mol2 15 15 SMALL GAST_HUCK @ATOM 1 C1 -0.0485509 -0.00481343 -2.57563 C.3 1 <1> -0.0311 2 C2 -0.039799 0.00930251 -1.07591 C.ar 1 <1> -0.0461 3 C3 -0.0235115 1.22327 -0.377999 C.ar 1 <1> -0.0606 4 H4 0.0831299 -2.11225 1.59109 H 1 <1> 0.0599 5 H5 -0.582118 0.865769 -2.97137 H 1 <1> 0.0391 6 C6 0.0499365 -1.17629 1.03985 C.ar 1 <1> -0.0686 7 C7 0.00999409 -1.19052 -0.355475 C.ar 1 <1> -0.0606 8 C8 0.0509961 0.0367082 1.72598 C.ar 1 <1> -0.0687 9 C9 0.0164489 1.2362 1.01734 C.ar 1 <1> -0.0686 10 H10 0.0171308 -2.14448 -0.877646 H 1 <1> 0.0557 11 H11 0.0829946 0.047287 2.81207 H 1 <1> 0.0559 12 H12 0.0235101 2.18284 1.55101 H 1 <1> 0.0599 13 H13 -0.0427188 2.16716 -0.917879 H 1 <1> 0.0557 14 H14 -0.557649 -0.897101 -2.95492 H 1 <1> 0.0391 15 H15 0.977514 0.00588087 -2.95588 H 1 <1> 0.0391 @BOND 1 2 1 1 2 1 5 1 3 1 14 1 4 1 15 1 5 2 3 ar 6 7 2 ar 7 3 9 ar 8 3 13 1 9 6 4 1 10 6 7 ar 11 6 8 ar 12 7 10 1 13 8 9 ar 14 8 11 1 15 9 12 1 # # File Created by: PC Spartan Pro Export # @MOLECULE f04N.mol2 15 15 SMALL GAST_HUCK @ATOM 1 C1 -0.048562 -0.00471718 -2.57586 C.3 1 <1> -0.0299 2 C2 -0.0397888 0.0090427 -1.07566 C.ar 1 <1> -0.0436 3 C3 -0.0235106 1.22344 -0.378023 C.ar 1 <1> -0.0577 4 H4 0.0824605 -2.1237 1.57822 H 1 <1> 0.0627 5 H5 -0.582094 0.866026 -2.97127 H 1 <1> 0.0396 6 C6 0.0497722 -1.17994 1.04038 C.ar 1 <1> -0.0576 7 C7 0.00984042 -1.19156 -0.356068 C.ar 1 <1> -0.0577 8 C8 0.0508524 0.035733 1.72247 C.ar 1 <1> 0.0023 9 C9 0.016376 1.23832 1.01839 C.ar 1 <1> -0.0576 10 H10 0.0168225 -2.14524 -0.879492 H 1 <1> 0.0563 11 H11 0.0228573 2.19224 1.53898 H 1 <1> 0.0627 12 H12 -0.0427332 2.16727 -0.918698 H 1 <1> 0.0563 13 H13 -0.557748 -0.896904 -2.95524 H 1 <1> 0.0396 14 H14 0.977548 0.00599753 -2.95596 H 1 <1> 0.0396 15 I15 0.111274 0.0554549 3.8 I 1 <1> -0.0552 @BOND 1 2 1 1 2 1 5 1 3 1 13 1 4 1 14 1 5 2 3 ar 6 7 2 ar 7 3 9 ar 8 3 12 1 9 6 4 1 10 6 7 ar 11 6 8 ar 12 7 10 1 13 8 9 ar 14 8 15 1 15 9 11 1 # # File Created by: PC Spartan Pro Export # @MOLECULE f05N.mol2 18 18 SMALL GAST_HUCK @ATOM 1 C1 -0.0527263 -0.00433053 -2.57535 C.3 1 <1> -0.0157 2 C2 -0.0356047 0.00937449 -1.07547 C.ar 1 <1> -0.0143 3 C3 -0.0235304 1.22272 -0.378715 C.ar 1 <1> -0.0285 4 H4 0.108143 -2.12264 1.57816 H 1 <1> 0.0836 5 C5 0.0714114 -1.17729 1.0386 C.ar 1 <1> -0.0372 6 H6 -0.593488 0.86337 -2.96728 H 1 <1> 0.0464 7 C7 0.023877 -1.18995 -0.357211 C.ar 1 <1> -0.0285 8 C8 0.0778354 0.0367053 1.74081 C.ar 1 <1> 0.0385 9 C9 0.0239758 1.23681 1.01709 C.ar 1 <1> -0.0372 10 H10 0.0310653 -2.14359 -0.881288 H 1 <1> 0.0652 11 H11 0.0233564 2.19234 1.5397 H 1 <1> 0.0836 12 H12 -0.0536235 2.16641 -0.919704 H 1 <1> 0.0652 13 H13 -0.558849 -0.899448 -2.95157 H 1 <1> 0.0464 14 H14 0.971287 0.0123577 -2.96051 H 1 <1> 0.0464 15 C15 0.106138 0.0506966 3.24816 C.3 1 <1> 0.3684 16 F16 0.761728 -1.01828 3.7818 F 1 <1> -0.2274 17 F17 -1.1428 0.0309876 3.79025 F 1 <1> -0.2274 18 F18 0.719046 1.15394 3.76244 F 1 <1> -0.2274 @BOND 1 2 1 1 2 1 6 1 3 1 13 1 4 1 14 1 5 2 3 ar 6 7 2 ar 7 3 9 ar 8 3 12 1 9 5 4 1 10 5 7 ar 11 5 8 ar 12 7 10 1 13 8 9 ar 14 8 15 1 15 9 11 1 16 15 16 1 17 15 17 1 18 15 18 1 # # File Created by: PC Spartan Pro Export # @MOLECULE f06N.mol2 15 15 SMALL GAST_HUCK @ATOM 1 C1 -0.0534529 -0.00815824 -2.57752 C.3 1 <1> -0.0331 2 C2 -0.0349323 0.0118235 -1.07877 C.ar 1 <1> -0.0178 3 C3 -0.0234763 1.2241 -0.373244 C.ar 1 <1> -0.0678 4 H4 -0.412305 0.944334 -2.98143 H 1 <1> 0.0375 5 C5 0.0647992 -1.18932 1.02874 C.ar 1 <1> 0.1914 6 C6 0.0203297 -1.1892 -0.360121 C.ar 1 <1> 0.164 7 C7 0.0630582 0.0166799 1.71474 C.ar 1 <1> 0.1562 8 C8 0.02088 1.2249 1.02375 C.ar 1 <1> -0.0405 9 H9 0.0255677 2.15925 1.57764 H 1 <1> 0.0543 10 H10 -0.0496868 2.1729 -0.9063 H 1 <1> 0.0503 11 H11 -0.725386 -0.790687 -2.94516 H 1 <1> 0.0375 12 H12 0.954541 -0.191289 -2.96227 H 1 <1> 0.0375 13 F13 0.106604 0.0307399 3.05411 F 1 <1> -0.1911 14 F14 0.112445 -2.34799 1.70173 F 1 <1> -0.1871 15 F15 0.0314356 -2.35611 -1.02188 F 1 <1> -0.1911 @BOND 1 1 2 1 2 1 4 1 3 1 11 1 4 1 12 1 5 2 3 ar 6 2 6 ar 7 3 8 ar 8 3 10 1 9 6 5 ar 10 5 7 ar 11 5 14 1 12 6 15 1 13 7 8 ar 14 7 13 1 15 8 9 1 # # File Created by: PC Spartan Pro Export # @MOLECULE f07N.mol2 15 15 SMALL GAST_HUCK @ATOM 1 C1 -0.0524824 -0.0053981 -2.57649 C.3 1 <1> -0.0347 2 C2 -0.0358762 0.00906041 -1.0764 C.ar 1 <1> -0.0535 3 C3 -0.0235029 1.2241 -0.376643 C.ar 1 <1> -0.0327 4 C4 0.0721733 -1.16723 1.03982 C.ar 1 <1> 0.1572 5 H5 -0.593463 0.862033 -2.96898 H 1 <1> 0.0382 6 C6 0.0249548 -1.19112 -0.353901 C.ar 1 <1> -0.0327 7 C7 0.0699002 0.0375884 1.72785 C.ar 1 <1> 0.1902 8 C8 0.0241092 1.22837 1.01727 C.ar 1 <1> 0.1572 9 H9 -0.0512724 2.17444 -0.903578 H 1 <1> 0.0499 10 H10 -0.558089 -0.901063 -2.95238 H 1 <1> 0.0382 11 H11 0.971499 0.0115164 -2.96201 H 1 <1> 0.0382 12 F12 0.11668 0.0511422 3.06758 F 1 <1> -0.1911 13 F13 0.123679 -2.32616 1.71102 F 1 <1> -0.1872 14 H14 0.0355221 -2.15156 -0.862843 H 1 <1> 0.0499 15 F15 0.0288387 2.40086 1.66651 F 1 <1> -0.1872 @BOND 1 1 2 1 2 1 5 1 3 1 10 1 4 1 11 1 5 2 3 ar 6 2 6 ar 7 3 8 ar 8 3 9 1 9 6 4 ar 10 4 7 ar 11 4 13 1 12 6 14 1 13 7 8 ar 14 7 12 1 15 8 15 1 # # File Created by: PC Spartan Pro Export # @MOLECULE f12N.mol2 21 22 SMALL GAST_HUCK @ATOM 1 C1 -0.0534878 -0.0166219 -2.58889 C.3 1 <1> -0.0288 2 C2 -0.0350928 0.0110133 -1.08296 C.ar 1 <1> -0.0354 3 C3 -0.0232809 1.23337 -0.357687 C.ar 1 <1> -0.0124 4 H4 -0.0606693 -1.04218 -2.97319 H 1 <1> 0.0403 5 H5 -0.0385955 -2.15225 -0.936687 H 1 <1> 0.0529 6 C6 -0.0296598 -1.21116 -0.391299 C.ar 1 <1> -0.061 7 C7 -0.00114334 -0.0491847 1.71867 C.ar 1 <1> -0.0631 8 C8 -0.01281 -1.2408 0.999154 C.ar 1 <1> -0.0707 9 C9 -0.00614149 1.18853 1.05961 C.ar 1 <1> -0.0243 10 C10 -0.0276896 2.50437 -0.974988 C.ar 1 <1> -0.0548 11 H11 -0.00875212 -2.1924 1.52353 H 1 <1> 0.0595 12 H12 0.0189455 2.35492 2.88691 H 1 <1> 0.0609 13 H13 0.0119721 -0.0942779 2.80538 H 1 <1> 0.0542 14 C14 -0.0156883 3.68297 -0.225369 C.ar 1 <1> -0.0625 15 H15 -0.0406589 2.593 -2.05843 H 1 <1> 0.0628 16 H16 -0.0194636 4.64589 -0.728793 H 1 <1> 0.0601 17 C17 0.00104228 3.6218 1.16162 C.ar 1 <1> -0.0629 18 H18 0.0104179 4.5358 1.74859 H 1 <1> 0.0616 19 C19 0.0057786 2.38259 1.79946 C.ar 1 <1> -0.0569 20 H20 0.838166 0.476224 -2.98951 H 1 <1> 0.0403 21 H21 -0.95221 0.480597 -2.96772 H 1 <1> 0.0403 @BOND 1 1 2 1 2 1 4 1 3 1 20 1 4 1 21 1 5 2 3 ar 6 2 6 ar 7 3 9 ar 8 3 10 ar 9 6 5 1 10 6 8 ar 11 8 7 ar 12 7 9 ar 13 7 13 1 14 8 11 1 15 9 19 ar 16 10 14 ar 17 10 15 1 18 19 12 1 19 14 16 1 20 14 17 ar 21 17 18 1 22 17 19 ar # # File Created by: PC Spartan Pro Export # @MOLECULE f13N.mol2 27 29 SMALL GAST_HUCK @ATOM 1 C1 -0.0506459 -0.00695788 -2.58907 C.3 1 <1> -0.0248 2 C2 -0.0379125 -0.00474571 -1.07436 C.ar 1 <1> -0.0211 3 C3 -0.0233031 1.23947 -0.366108 C.ar 1 <1> -0.0105 4 H4 -0.0292084 4.5732 1.71335 H 1 <1> 0.0616 5 H5 -0.597725 0.848036 -2.9955 H 1 <1> 0.0424 6 C6 -0.0255351 3.65451 1.13373 C.ar 1 <1> -0.064 7 H7 -0.0885761 2.40187 2.86484 H 1 <1> 0.0598 8 C8 -0.0604843 2.42081 1.77733 C.ar 1 <1> -0.0585 9 C9 0.0257904 2.51239 -0.986668 C.ar 1 <1> -0.0554 10 C10 -0.0530422 1.21993 1.04699 C.ar 1 <1> -0.0276 11 C11 0.0225232 3.70059 -0.250561 C.ar 1 <1> -0.0633 12 C12 -0.0679147 -0.0012116 1.7281 C.ar 1 <1> -0.0599 13 H13 0.0598339 4.65716 -0.76474 H 1 <1> 0.059 14 H14 0.0793933 2.60391 -2.06766 H 1 <1> 0.0632 15 C15 -0.027548 -1.22364 1.05035 C.ar 1 <1> -0.0276 16 H16 -0.09195 3.228e-05 2.81688 H 1 <1> 0.0501 17 C17 -0.00995419 -2.42241 1.78398 C.ar 1 <1> -0.0585 18 C18 0.00263271 -1.24643 -0.362695 C.ar 1 <1> -0.0105 19 H19 0.133823 -2.6131 -2.0605 H 1 <1> 0.0632 20 C20 0.0507457 -3.65687 1.14377 C.ar 1 <1> -0.064 21 H21 -0.0384662 -2.40107 2.87144 H 1 <1> 0.0598 22 H22 0.0662243 -4.57385 1.72591 H 1 <1> 0.0616 23 C23 0.0997947 -3.70574 -0.240394 C.ar 1 <1> -0.0633 24 H24 0.15707 -4.66273 -0.751946 H 1 <1> 0.059 25 C25 0.0782917 -2.51976 -0.97976 C.ar 1 <1> -0.0554 26 H26 0.973974 0.00320591 -2.9724 H 1 <1> 0.0424 27 H27 -0.579755 -0.874292 -2.99313 H 1 <1> 0.0424 @BOND 1 2 1 1 2 1 5 1 3 1 26 1 4 1 27 1 5 3 2 ar 6 2 18 ar 7 3 9 ar 8 10 3 ar 9 6 4 1 10 8 6 ar 11 6 11 ar 12 8 7 1 13 8 10 ar 14 9 11 ar 15 9 14 1 16 10 12 ar 17 11 13 1 18 12 15 ar 19 12 16 1 20 15 17 ar 21 15 18 ar 22 17 20 ar 23 17 21 1 24 18 25 ar 25 25 19 1 26 20 22 1 27 20 23 ar 28 23 24 1 29 23 25 ar # # File Created by: PC Spartan Pro Export # @MOLECULE f01O.mol2 9 8 SMALL GAST_HUCK @ATOM 1 C1 -0.0261701 0.018727 -2.21335 C.3 1 <1> -0.037 2 C2 0.0314834 0.0347963 -0.721682 C.2 1 <1> -0.0923 3 C3 1.17696 0.0184517 -0.0292214 C.2 1 <1> -0.1177 4 H4 1.17104 0.0311647 1.05633 H 1 <1> 0.029 5 H5 -1.06907 0.0370635 -2.54577 H 1 <1> 0.0407 6 H6 2.14156 -0.00784301 -0.526839 H 1 <1> 0.029 7 H7 -0.914584 0.0611379 -0.18602 H 1 <1> 0.0669 8 H8 0.436001 -0.889265 -2.61266 H 1 <1> 0.0407 9 H9 0.474004 0.896742 -2.63337 H 1 <1> 0.0407 @BOND 1 1 2 1 2 1 5 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 7 1 7 3 4 1 8 3 6 1 # # File Created by: PC Spartan Pro Export # @MOLECULE f02O.mol2 9 8 SMALL GAST_HUCK @ATOM 1 C1 -0.0226929 0.0224101 -2.21382 C.3 1 <1> -0.0306 2 C2 0.026862 0.0311181 -0.717565 C.2 1 <1> -0.0161 3 C3 1.17811 0.0184467 -0.0328702 C.2 1 <1> -0.1029 4 H4 1.19493 0.0250458 1.05253 H 1 <1> 0.039 5 H5 -1.04637 0.0350682 -2.60219 H 1 <1> 0.0388 6 H6 2.13528 0.00109717 -0.543762 H 1 <1> 0.039 7 H7 0.464585 -0.876515 -2.60654 H 1 <1> 0.0388 8 H8 0.490827 0.901539 -2.61776 H 1 <1> 0.0388 9 Br9 -1.62454 0.0609983 0.155489 Br 1 <1> -0.0448 @BOND 1 1 2 1 2 1 5 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 9 1 7 3 4 1 8 3 6 1 # # File Created by: PC Spartan Pro Export # @MOLECULE f03O.mol2 15 15 SMALL GAST_HUCK @ATOM 1 C1 -0.0183649 0.0219225 -2.22113 C.3 1 <1> -0.0311 2 C2 -0.00617528 0.0319755 -0.721396 C.ar 1 <1> -0.0461 3 C3 1.20682 0.018077 -0.0217352 C.ar 1 <1> -0.0606 4 H4 -2.13169 -0.0461893 1.94414 H 1 <1> 0.0599 5 H5 0.855521 0.545871 -2.6224 H 1 <1> 0.0391 6 C6 -1.19488 -0.0248706 1.39376 C.ar 1 <1> -0.0686 7 C7 -1.20714 -0.00242114 -0.00197748 C.ar 1 <1> -0.0606 8 C8 0.017238 -0.0236858 2.08145 C.ar 1 <1> -0.0687 9 C9 1.21778 -0.00438349 1.37401 C.ar 1 <1> -0.0686 10 H10 -2.16048 -0.0111028 -0.525275 H 1 <1> 0.0557 11 H11 0.0262861 -0.0420654 3.16787 H 1 <1> 0.0559 12 H12 2.1637 -0.00971511 1.90898 H 1 <1> 0.0599 13 H13 2.15147 0.0255121 -0.560568 H 1 <1> 0.0557 14 H14 -0.907472 0.530901 -2.60797 H 1 <1> 0.0391 15 H15 -0.0126182 -1.00889 -2.58842 H 1 <1> 0.0391 @BOND 1 2 1 1 2 1 5 1 3 1 14 1 4 1 15 1 5 2 3 ar 6 7 2 ar 7 3 9 ar 8 3 13 1 9 6 4 1 10 6 7 ar 11 6 8 ar 12 7 10 1 13 8 9 ar 14 8 11 1 15 9 12 1 # # File Created by: PC Spartan Pro Export # @MOLECULE f04O.mol2 15 15 SMALL GAST_HUCK @ATOM 1 C1 -0.0182669 0.0223097 -2.22135 C.3 1 <1> -0.0299 2 C2 -0.0064403 0.0315871 -0.721141 C.ar 1 <1> -0.0436 3 C3 1.20698 0.0180781 -0.0217619 C.ar 1 <1> -0.0577 4 H4 -2.14308 -0.0486757 1.93121 H 1 <1> 0.0627 5 H5 0.855458 0.546967 -2.62203 H 1 <1> 0.0396 6 C6 -1.1985 -0.0268795 1.39425 C.ar 1 <1> -0.0576 7 C7 -1.20816 -0.00375807 -0.00258759 C.ar 1 <1> -0.0577 8 C8 0.016297 -0.0253854 2.07791 C.ar 1 <1> 0.0023 9 C9 1.21992 -0.00501369 1.37505 C.ar 1 <1> -0.0576 10 H10 -2.16121 -0.0126181 -0.527145 H 1 <1> 0.0563 11 H11 2.17314 -0.00965127 1.89694 H 1 <1> 0.0627 12 H12 2.15158 0.0263752 -0.561385 H 1 <1> 0.0563 13 H13 -0.907585 0.531027 -2.60803 H 1 <1> 0.0396 14 H14 -0.0118676 -1.00835 -2.58903 H 1 <1> 0.0396 15 I15 0.033116 -0.0608093 4.15604 I 1 <1> -0.0552 @BOND 1 2 1 1 2 1 5 1 3 1 13 1 4 1 14 1 5 2 3 ar 6 7 2 ar 7 3 9 ar 8 3 12 1 9 6 4 1 10 6 7 ar 11 6 8 ar 12 7 10 1 13 8 9 ar 14 8 15 1 15 9 11 1 # # File Created by: PC Spartan Pro Export # @MOLECULE f05O.mol2 18 18 SMALL GAST_HUCK @ATOM 1 C1 -0.0179598 0.024487 -2.22087 C.3 1 <1> -0.0157 2 C2 -0.00609203 0.029383 -0.720881 C.ar 1 <1> -0.0143 3 C3 1.20633 0.018105 -0.0225073 C.ar 1 <1> -0.0285 4 H4 -2.14218 -0.0585436 1.93191 H 1 <1> 0.0836 5 C5 -1.19596 -0.0371632 1.39306 C.ar 1 <1> -0.0372 6 H6 0.854393 0.552611 -2.61964 H 1 <1> 0.0464 7 C7 -1.20666 -0.0101239 -0.00332374 C.ar 1 <1> -0.0285 8 C8 0.0171524 -0.0427164 2.0968 C.ar 1 <1> 0.0385 9 C9 1.21846 -0.00891756 1.37386 C.ar 1 <1> -0.0372 10 H10 -2.15973 -0.0175884 -0.52843 H 1 <1> 0.0652 11 H11 2.17337 -0.00805732 1.8976 H 1 <1> 0.0836 12 H12 2.15084 0.0328397 -0.5627 H 1 <1> 0.0652 13 H13 -0.908658 0.531986 -2.60562 H 1 <1> 0.0464 14 H14 -0.00885544 -1.00519 -2.59087 H 1 <1> 0.0464 15 C15 0.0292104 -0.0488915 3.60442 C.3 1 <1> 0.3684 16 F16 -1.04548 -0.688166 4.14632 F 1 <1> -0.2274 17 F17 0.0186688 1.20802 4.12802 F 1 <1> -0.2274 18 F18 1.12704 -0.662751 4.12905 F 1 <1> -0.2274 @BOND 1 2 1 1 2 1 6 1 3 1 13 1 4 1 14 1 5 2 3 ar 6 7 2 ar 7 3 9 ar 8 3 12 1 9 5 4 1 10 5 7 ar 11 5 8 ar 12 7 10 1 13 8 9 ar 14 8 15 1 15 9 11 1 16 15 16 1 17 15 17 1 18 15 18 1 # # File Created by: PC Spartan Pro Export # @MOLECULE f06O.mol2 15 15 SMALL GAST_HUCK @ATOM 1 C1 -0.0218114 0.0198521 -2.22304 C.3 1 <1> -0.0331 2 C2 -0.00357612 0.0340478 -0.724216 C.ar 1 <1> -0.0178 3 C3 1.20766 0.018075 -0.0170035 C.ar 1 <1> -0.0678 4 H4 0.936888 0.353891 -2.63349 H 1 <1> 0.0375 5 C5 -1.20822 0.000704908 1.38339 C.ar 1 <1> 0.1914 6 C6 -1.20604 0.0145379 -0.00611405 C.ar 1 <1> 0.164 7 C7 -0.00302309 -0.00240247 2.07078 C.ar 1 <1> 0.1562 8 C8 1.20639 0.00451918 1.38063 C.ar 1 <1> -0.0405 9 H9 2.14001 -0.0034288 1.93572 H 1 <1> 0.0543 10 H10 2.15728 0.0168125 -0.549251 H 1 <1> 0.0503 11 H11 -0.792736 0.696383 -2.60642 H 1 <1> 0.0375 12 H12 -0.221265 -0.993208 -2.58573 H 1 <1> 0.0375 13 F13 0.00902905 -0.0166382 3.4108 F 1 <1> -0.1911 14 F14 -2.36817 -0.0128991 2.05573 F 1 <1> -0.1871 15 F15 -2.37234 0.00817136 -0.669009 F 1 <1> -0.1911 @BOND 1 1 2 1 2 1 4 1 3 1 11 1 4 1 12 1 5 2 3 ar 6 2 6 ar 7 3 8 ar 8 3 10 1 9 6 5 ar 10 5 7 ar 11 5 14 1 12 6 15 1 13 7 8 ar 14 7 13 1 15 8 9 1 # # File Created by: PC Spartan Pro Export # @MOLECULE f07O.mol2 15 15 SMALL GAST_HUCK @ATOM 1 C1 -0.41827 0.0309005 -2.00458 C.3 1 <1> -0.0347 2 C2 0.834986 0.014537 -1.18005 C.ar 1 <1> -0.0535 3 C3 0.76556 0.0265375 0.220368 C.ar 1 <1> -0.0327 4 C4 3.25301 0.0611835 -1.02277 C.ar 1 <1> 0.1572 5 H5 -1.23142 -0.49046 -1.48871 H 1 <1> 0.0382 6 C6 2.09347 0.0444774 -1.79767 C.ar 1 <1> -0.0327 7 C7 3.17889 0.0586746 0.362682 C.ar 1 <1> 0.1902 8 C8 1.93588 0.0433893 0.978873 C.ar 1 <1> 0.1572 9 H9 -0.19248 0.0222236 0.733907 H 1 <1> 0.0499 10 H10 -0.262051 -0.477364 -2.96187 H 1 <1> 0.0382 11 H11 -0.725504 1.06328 -2.19757 H 1 <1> 0.0382 12 F12 4.29863 0.0760067 1.09965 F 1 <1> -0.1911 13 F13 4.44581 0.0834477 -1.63351 F 1 <1> -0.1872 14 H14 2.186 0.0543565 -2.88068 H 1 <1> 0.0499 15 F15 1.84685 0.048336 2.31615 F 1 <1> -0.1872 @BOND 1 1 2 1 2 1 5 1 3 1 10 1 4 1 11 1 5 2 3 ar 6 2 6 ar 7 3 8 ar 8 3 9 1 9 6 4 ar 10 4 7 ar 11 4 13 1 12 6 14 1 13 7 8 ar 14 7 12 1 15 8 15 1 # # File Created by: PC Spartan Pro Export # @MOLECULE f08O.mol2 10 9 SMALL GAST_HUCK @ATOM 1 C1 0.0141313 0.0241702 -2.21931 C.2 1 <1> 0.0989 2 C2 -0.0926864 0.0305933 -0.714213 C.3 1 <1> 0.0161 3 C3 1.26083 0.0172114 -0.0307306 C.3 1 <1> -0.0494 4 H4 -0.951509 0.0335561 -2.75377 H 1 <1> 0.1348 5 H5 1.13932 0.0223678 1.05678 H 1 <1> 0.0255 6 H6 1.85278 0.89406 -0.31336 H 1 <1> 0.0255 7 H7 1.83221 -0.875086 -0.30727 H 1 <1> 0.0255 8 H8 -0.652014 0.925318 -0.422794 H 1 <1> 0.049 9 H9 -0.672639 -0.848859 -0.416687 H 1 <1> 0.049 10 O10 1.06886 0.00975556 -2.84483 O.2 1 <1> -0.3749 @BOND 1 1 2 1 2 1 4 1 3 1 10 2 4 2 3 1 5 2 8 1 6 2 9 1 7 3 5 1 8 3 6 1 9 3 7 1 # # File Created by: PC Spartan Pro Export # @MOLECULE f09O.mol2 19 18 SMALL GAST_HUCK @ATOM 1 C1 0.0128589 0.0196353 -2.22205 C.2 1 <1> 0.0991 2 C2 -0.0959131 0.0352148 -0.715606 C.3 1 <1> 0.0189 3 C3 1.26533 0.0171248 -0.0265977 C.3 1 <1> -0.0373 4 H4 -0.952123 0.032026 -2.75836 H 1 <1> 0.1348 5 H5 1.85454 0.883866 -0.351232 H 1 <1> 0.029 6 H6 1.82309 -0.875846 -0.335304 H 1 <1> 0.029 7 H7 -0.654204 0.935046 -0.435666 H 1 <1> 0.0493 8 H8 -0.685905 -0.838883 -0.419609 H 1 <1> 0.0493 9 O9 1.06796 -0.00487389 -2.84665 O.2 1 <1> -0.3749 10 C10 1.12084 0.033491 1.49623 C.3 1 <1> -0.0512 11 H11 0.534816 -0.835747 1.81882 H 1 <1> 0.0267 12 H12 0.56635 0.928806 1.80285 H 1 <1> 0.0267 13 C13 2.4853 0.015351 2.18606 C.3 1 <1> -0.0558 14 H14 3.07365 0.884558 1.86976 H 1 <1> 0.0263 15 H15 3.04211 -0.879903 1.88573 H 1 <1> 0.0263 16 C16 2.3474 0.0315252 3.7007 C.3 1 <1> -0.0653 17 H17 3.33524 0.0181406 4.17233 H 1 <1> 0.023 18 H18 1.79136 -0.842891 4.05374 H 1 <1> 0.023 19 H19 1.82307 0.931494 4.03768 H 1 <1> 0.023 @BOND 1 1 2 1 2 1 4 1 3 1 9 2 4 2 3 1 5 2 7 1 6 2 8 1 7 3 5 1 8 3 6 1 9 3 10 1 10 10 11 1 11 10 12 1 12 10 13 1 13 13 14 1 14 13 15 1 15 13 16 1 16 16 17 1 17 16 18 1 18 16 19 1 # # File Created by: PC Spartan Pro Export # @MOLECULE f10O.mol2 16 15 SMALL GAST_HUCK @ATOM 1 C1 0.00304471 0.0239032 -2.23078 C.2 1 <1> 0.0994 2 C2 -0.0905573 0.0308738 -0.721506 C.3 1 <1> 0.0212 3 C3 1.26979 0.017198 -0.0119733 C.3 1 <1> -0.0311 4 H4 -0.964439 0.11659 -2.75409 H 1 <1> 0.1349 5 H5 1.9156 -0.740247 -0.473667 H 1 <1> 0.0321 6 H6 -0.672626 0.911394 -0.426716 H 1 <1> 0.0496 7 H7 -0.671299 -0.858013 -0.448425 H 1 <1> 0.0496 8 O8 1.04164 -0.100274 -2.87041 O.2 1 <1> -0.3749 9 C9 1.08933 -0.353606 1.4614 C.3 1 <1> -0.0605 10 H10 0.632732 -1.34413 1.56018 H 1 <1> 0.0234 11 H11 0.447901 0.368728 1.97786 H 1 <1> 0.0234 12 H12 2.05497 -0.379633 1.97748 H 1 <1> 0.0234 13 C13 1.97054 1.37404 -0.119384 C.3 1 <1> -0.0605 14 H14 2.94116 1.34872 0.387629 H 1 <1> 0.0234 15 H15 1.37175 2.16788 0.34029 H 1 <1> 0.0234 16 H16 2.15121 1.64946 -1.16286 H 1 <1> 0.0234 @BOND 1 1 2 1 2 1 4 1 3 1 8 2 4 2 3 1 5 2 6 1 6 2 7 1 7 3 5 1 8 3 9 1 9 3 13 1 10 9 10 1 11 9 11 1 12 9 12 1 13 13 14 1 14 13 15 1 15 13 16 1 # 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