REMARK Name = BDB029006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.568 -0.695 1.831 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.978 -1.466 0.778 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.073 -0.866 0.206 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.685 -1.513 -0.933 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.067 -2.725 -1.289 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -1.913 -3.206 -0.629 0.00 0.00 +0.219 A ATOM 7 C LIG 1 -3.639 -3.432 -2.426 0.00 0.00 +0.154 C ATOM 8 O LIG 1 -4.641 -1.030 -1.532 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.350 0.323 0.937 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.362 -2.601 0.394 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 -2.400 0.393 1.945 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.374 1.337 0.759 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -5.141 1.772 1.852 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.135 2.759 1.704 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -6.351 3.308 0.437 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -5.583 2.873 -0.644 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -5.799 3.417 -1.852 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -4.601 1.901 -0.498 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -6.887 3.150 2.932 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.626 2.663 4.026 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.881 4.073 2.804 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.392 4.359 3.627 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -8.091 4.498 1.907 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.300 4.274 0.209 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -7.265 4.483 -0.746 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 C LIG 1 -1.285 -4.516 -1.143 0.00 0.00 +0.451 C ATOM 27 F LIG 1 -2.096 -5.588 -0.920 0.00 0.00 -0.163 F ATOM 28 F LIG 1 -1.057 -4.483 -2.486 0.00 0.00 -0.163 F ATOM 29 F LIG 1 -0.091 -4.811 -0.563 0.00 0.00 -0.163 F ENDBRANCH 6 26 BRANCH 1 30 ATOM 30 C LIG 1 -0.407 -0.959 2.669 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 0.954 0.098 0.910 0.00 0.00 -0.283 N ATOM 32 H LIG 1 0.072 0.522 0.635 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 0.936 -0.793 1.969 0.00 0.00 +0.237 C ATOM 34 O LIG 1 1.923 -1.381 2.410 0.00 0.00 -0.274 OA BRANCH 31 40 ATOM 35 C LIG 1 4.385 0.380 -0.594 0.00 0.00 +0.123 A ATOM 36 N LIG 1 4.123 1.224 -1.618 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 2.861 1.675 -1.797 0.00 0.00 +0.134 A ATOM 38 C LIG 1 1.800 1.325 -0.988 0.00 0.00 +0.080 A ATOM 39 CL LIG 1 0.225 1.950 -1.318 0.00 0.00 -0.080 Cl ATOM 40 C LIG 1 2.045 0.458 0.078 0.00 0.00 +0.057 A ATOM 41 C LIG 1 3.351 -0.007 0.265 0.00 0.00 +0.068 A BRANCH 35 44 ATOM 42 C LIG 1 7.432 1.439 -1.346 0.00 0.00 +0.030 C ATOM 43 C LIG 1 6.633 0.151 -1.552 0.00 0.00 +0.097 C ATOM 44 N LIG 1 5.695 -0.043 -0.422 0.00 0.00 -0.308 N ATOM 45 C LIG 1 6.053 -1.092 0.542 0.00 0.00 +0.135 C ATOM 46 C LIG 1 7.579 -1.186 0.704 0.00 0.00 +0.179 C ATOM 47 O LIG 1 8.307 -1.399 -0.511 0.00 0.00 -0.376 OA ATOM 48 C LIG 1 7.559 -1.080 -1.690 0.00 0.00 +0.182 C ENDBRANCH 35 44 ENDBRANCH 31 40 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 8