REMARK Name = BDB038064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.523 -1.793 -2.385 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -0.801 -2.544 -3.301 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -1.396 -2.970 -4.856 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 0.453 -2.935 -2.904 0.00 0.00 +0.137 A ATOM 5 N LIG 1 0.987 -2.627 -1.707 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.235 -1.908 -0.861 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -1.000 -1.484 -1.179 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 0.735 -1.598 0.389 0.00 0.00 -0.295 N ATOM 9 C LIG 1 2.131 -1.904 0.703 0.00 0.00 +0.143 C ATOM 10 C LIG 1 2.974 -0.617 0.819 0.00 0.00 +0.173 C ATOM 11 O LIG 1 2.419 0.362 1.731 0.00 0.00 -0.370 OA ATOM 12 C LIG 1 1.083 0.073 2.167 0.00 0.00 +0.179 C ATOM 13 C LIG 1 0.176 -0.396 1.020 0.00 0.00 +0.136 C BRANCH 10 14 ATOM 14 C LIG 1 3.190 0.041 -0.557 0.00 0.00 +0.262 C BRANCH 14 15 ATOM 15 O LIG 1 4.272 0.985 -0.525 0.00 0.00 -0.489 OA BRANCH 15 16 ATOM 16 C LIG 1 5.553 0.504 -0.547 0.00 0.00 +0.121 A ATOM 17 C LIG 1 6.503 1.370 0.009 0.00 0.00 +0.059 A ATOM 18 C LIG 1 7.820 0.958 0.014 0.00 0.00 +0.053 A ATOM 19 C LIG 1 9.020 1.611 0.534 0.00 0.00 +0.255 C ATOM 20 N LIG 1 10.073 0.784 0.248 0.00 0.00 -0.222 N ATOM 21 C LIG 1 9.652 -0.376 -0.342 0.00 0.00 +0.255 C ATOM 22 O LIG 1 10.295 -1.359 -0.656 0.00 0.00 -0.270 OA ATOM 23 O LIG 1 9.028 2.684 1.105 0.00 0.00 -0.270 OA ATOM 24 C LIG 1 8.207 -0.255 -0.519 0.00 0.00 +0.050 A ATOM 25 C LIG 1 7.297 -1.128 -1.080 0.00 0.00 +0.017 A ATOM 26 C LIG 1 5.952 -0.734 -1.095 0.00 0.00 +0.046 A BRANCH 20 27 ATOM 27 C LIG 1 11.416 1.019 0.757 0.00 0.00 +0.171 C ATOM 28 C LIG 1 11.622 0.184 2.026 0.00 0.00 +0.240 C ATOM 29 O LIG 1 10.703 -0.221 2.736 0.00 0.00 -0.273 OA ATOM 30 N LIG 1 12.932 -0.041 2.386 0.00 0.00 -0.255 N ATOM 31 H LIG 1 13.071 -0.579 3.230 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 14.065 0.256 1.670 0.00 0.00 +0.219 C ATOM 33 O LIG 1 15.176 -0.058 2.088 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 13.873 1.040 0.392 0.00 0.00 +0.098 C ATOM 35 C LIG 1 12.528 0.735 -0.248 0.00 0.00 +0.041 C ENDBRANCH 20 27 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 1 36 ATOM 36 N LIG 1 -2.843 -1.390 -2.714 0.00 0.00 -0.298 N ATOM 37 H LIG 1 -2.902 -1.127 -3.693 0.00 0.00 +0.154 HD BRANCH 36 45 ATOM 38 C LIG 1 -8.123 1.214 -1.853 0.00 0.00 +0.260 C ATOM 39 C LIG 1 -8.067 1.567 -0.362 0.00 0.00 +0.261 C ATOM 40 O LIG 1 -8.998 2.194 0.150 0.00 0.00 -0.271 OA ATOM 41 N LIG 1 -6.963 1.081 0.336 0.00 0.00 -0.263 N ATOM 42 C LIG 1 -5.933 0.404 -0.388 0.00 0.00 +0.079 A ATOM 43 C LIG 1 -5.916 0.475 -1.786 0.00 0.00 +0.145 A ATOM 44 C LIG 1 -4.881 -0.099 -2.535 0.00 0.00 +0.070 A ATOM 45 C LIG 1 -3.833 -0.788 -1.916 0.00 0.00 +0.036 A ATOM 46 C LIG 1 -3.887 -0.919 -0.528 0.00 0.00 +0.025 A ATOM 47 C LIG 1 -4.912 -0.328 0.227 0.00 0.00 +0.029 A ATOM 48 O LIG 1 -6.869 1.127 -2.520 0.00 0.00 -0.478 OA BRANCH 41 49 ATOM 49 C LIG 1 -6.862 1.302 1.793 0.00 0.00 +0.076 C ATOM 50 C LIG 1 -7.915 0.507 2.564 0.00 0.00 +0.028 C ATOM 51 C LIG 1 -6.902 2.789 2.170 0.00 0.00 +0.028 C ENDBRANCH 41 49 BRANCH 38 52 ATOM 52 C LIG 1 -8.934 -0.063 -2.136 0.00 0.00 +0.063 C BRANCH 52 53 ATOM 53 C LIG 1 -10.388 0.019 -1.667 0.00 0.00 +0.100 C BRANCH 53 57 ATOM 54 C LIG 1 -11.990 -0.222 1.747 0.00 0.00 +0.128 C ATOM 55 N LIG 1 -11.701 0.078 0.368 0.00 0.00 -0.318 N ATOM 56 H LIG 1 -12.020 0.972 0.017 0.00 0.00 +0.148 HD ATOM 57 C LIG 1 -10.583 -0.458 -0.238 0.00 0.00 +0.213 C ATOM 58 O LIG 1 -9.850 -1.283 0.296 0.00 0.00 -0.276 OA ENDBRANCH 53 57 ENDBRANCH 52 53 ENDBRANCH 38 52 ENDBRANCH 36 45 ENDBRANCH 1 36 TORSDOF 11