REMARK Name = BDB028979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.969 4.635 -0.563 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -3.209 3.159 -0.790 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -4.364 2.593 -0.239 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -5.289 3.392 0.550 0.00 0.00 +0.153 C ATOM 5 C LIG 1 -4.660 1.224 -0.373 0.00 0.00 +0.264 A ATOM 6 O LIG 1 -5.620 0.675 0.163 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -3.705 0.506 -1.193 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -3.602 -0.836 -1.665 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -2.448 -0.893 -2.432 0.00 0.00 +0.097 A ATOM 10 N LIG 1 -1.869 0.352 -2.436 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -2.628 1.205 -1.685 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -2.324 2.506 -1.492 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -4.465 -1.990 -1.458 0.00 0.00 -0.012 A ATOM 14 C LIG 1 -5.002 -2.251 -0.192 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -5.882 -3.325 0.011 0.00 0.00 +0.081 A ATOM 16 C LIG 1 -6.168 -4.192 -1.049 0.00 0.00 +0.164 A ATOM 17 C LIG 1 -5.617 -3.942 -2.304 0.00 0.00 +0.166 A ATOM 18 F LIG 1 -5.891 -4.750 -3.338 0.00 0.00 -0.202 F ATOM 19 C LIG 1 -4.781 -2.848 -2.517 0.00 0.00 +0.050 A BRANCH 15 20 ATOM 20 C LIG 1 -6.516 -3.544 1.335 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -6.985 -4.639 1.626 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -6.614 -2.477 2.184 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -6.523 -1.524 1.852 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.179 -2.617 3.012 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -6.983 -5.287 -0.913 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -7.191 -5.400 0.041 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 8 13 BRANCH 10 27 ATOM 27 C LIG 1 -0.656 0.716 -3.146 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 0.581 0.551 -2.286 0.00 0.00 +0.237 C ATOM 29 N LIG 1 0.623 1.398 -1.190 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -0.199 1.985 -1.034 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 1.451 -0.258 -2.605 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 1.640 1.498 -0.203 0.00 0.00 +0.057 A ATOM 33 C LIG 1 1.447 2.358 0.877 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 0.015 3.295 1.074 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 2.447 2.447 1.825 0.00 0.00 +0.134 A ATOM 36 N LIG 1 3.605 1.752 1.768 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 3.818 0.910 0.732 0.00 0.00 +0.123 A ATOM 38 C LIG 1 2.839 0.775 -0.260 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 5.002 0.190 0.715 0.00 0.00 -0.310 N ATOM 40 C LIG 1 6.095 0.628 1.612 0.00 0.00 +0.086 C ATOM 41 C LIG 1 6.036 -0.155 2.925 0.00 0.00 +0.029 C ATOM 42 C LIG 1 7.479 0.498 0.909 0.00 0.00 +0.106 C ATOM 43 N LIG 1 7.806 -0.787 0.261 0.00 0.00 -0.302 NA ATOM 44 C LIG 1 8.737 -1.591 1.044 0.00 0.00 +0.105 C ATOM 45 C LIG 1 6.595 -1.553 -0.083 0.00 0.00 +0.103 C ATOM 46 C LIG 1 5.367 -0.677 -0.416 0.00 0.00 +0.122 C ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 7