REMARK Name = BDB041939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.569 0.109 -0.129 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.761 0.572 -0.996 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.969 -0.396 -0.846 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.119 0.042 -0.733 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.696 -1.782 -0.972 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.354 -2.176 -0.820 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.759 -3.429 -0.978 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.564 -3.477 -0.323 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.291 -2.207 -0.030 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.350 -1.345 -0.364 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.674 2.075 0.366 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.461 1.412 0.600 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.256 0.806 -0.447 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.276 0.872 -1.745 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.484 1.526 -1.987 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.181 2.124 -0.938 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.447 2.673 1.514 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.310 0.872 2.951 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.491 1.773 1.936 0.00 0.00 -0.307 N ATOM 20 H LIG 1 4.220 1.557 1.261 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.346 0.890 3.709 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.091 -1.269 3.786 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.387 -0.172 3.060 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 5.746 0.012 2.396 0.00 0.00 +0.088 C ATOM 25 C LIG 1 6.495 1.114 3.170 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 5.650 0.260 0.926 0.00 0.00 -0.291 NA ATOM 27 C LIG 1 6.929 0.684 0.341 0.00 0.00 +0.106 C BRANCH 26 28 ATOM 28 C LIG 1 5.029 -0.933 0.260 0.00 0.00 +0.108 C ATOM 29 C LIG 1 4.846 -0.738 -1.253 0.00 0.00 +0.181 C ATOM 30 O LIG 1 6.005 -1.571 -1.533 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 6.009 -2.036 -0.155 0.00 0.00 +0.181 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -2.137 -4.530 -1.794 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -2.941 -4.343 -2.924 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -3.284 -5.434 -3.727 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.811 -6.706 -3.417 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -1.983 -6.892 -2.310 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -1.634 -5.806 -1.507 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.186 1.965 -0.824 0.00 0.00 -0.297 N ATOM 39 H LIG 1 -3.723 2.382 -1.581 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.429 2.545 0.412 0.00 0.00 +0.282 C ATOM 41 O LIG 1 -3.095 2.037 1.476 0.00 0.00 -0.267 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.160 3.866 0.345 0.00 0.00 +0.216 A ATOM 43 N LIG 1 -4.311 4.562 1.487 0.00 0.00 -0.219 NA ATOM 44 C LIG 1 -4.960 5.749 1.396 0.00 0.00 +0.147 A ATOM 45 C LIG 1 -5.452 6.217 0.188 0.00 0.00 +0.052 A ATOM 46 C LIG 1 -5.234 5.429 -0.921 0.00 0.00 +0.115 A ATOM 47 N LIG 1 -4.589 4.253 -0.879 0.00 0.00 -0.232 NA BRANCH 44 48 ATOM 48 C LIG 1 -5.158 6.595 2.645 0.00 0.00 +0.434 C ATOM 49 F LIG 1 -4.692 7.867 2.478 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -4.542 6.118 3.760 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -6.474 6.734 2.973 0.00 0.00 -0.164 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -4.831 -2.694 -0.768 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -5.859 -2.677 -1.893 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 12