REMARK Name = BDB029081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.977 4.021 -2.789 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -2.371 2.758 -2.055 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -3.494 2.816 -1.219 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -4.241 4.052 -1.047 0.00 0.00 +0.153 C ATOM 5 C LIG 1 -3.950 1.691 -0.507 0.00 0.00 +0.264 A ATOM 6 O LIG 1 -4.931 1.692 0.229 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -3.151 0.507 -0.733 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -3.213 -0.833 -0.261 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -2.170 -1.513 -0.870 0.00 0.00 +0.097 A ATOM 10 N LIG 1 -1.491 -0.630 -1.673 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -2.079 0.602 -1.588 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -1.641 1.694 -2.251 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -4.121 -1.467 0.679 0.00 0.00 -0.013 A ATOM 14 C LIG 1 -4.775 -2.659 0.338 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -5.649 -3.277 1.246 0.00 0.00 +0.080 A ATOM 16 C LIG 1 -5.839 -2.716 2.520 0.00 0.00 +0.147 A ATOM 17 C LIG 1 -5.191 -1.522 2.854 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 -5.402 -0.784 4.403 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 -4.340 -0.899 1.938 0.00 0.00 +0.032 A BRANCH 15 20 ATOM 20 C LIG 1 -6.360 -4.530 0.883 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -6.835 -5.251 1.755 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -6.515 -4.834 -0.440 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -7.118 -5.623 -0.642 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -6.421 -4.139 -1.167 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -6.652 -3.305 3.458 0.00 0.00 -0.505 OA ATOM 26 H LIG 1 -6.920 -4.193 3.131 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 8 13 BRANCH 10 27 ATOM 27 C LIG 1 -0.341 -0.950 -2.498 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 0.966 -0.730 -1.762 0.00 0.00 +0.237 C ATOM 29 N LIG 1 1.220 0.595 -1.446 0.00 0.00 -0.283 N ATOM 30 H LIG 1 0.473 1.264 -1.652 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 1.708 -1.681 -1.521 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 2.355 1.130 -0.778 0.00 0.00 +0.060 A ATOM 33 C LIG 1 2.367 2.484 -0.447 0.00 0.00 +0.116 A ATOM 34 CL LIG 1 1.042 3.527 -0.809 0.00 0.00 -0.077 Cl ATOM 35 C LIG 1 3.487 2.979 0.195 0.00 0.00 +0.235 A ATOM 36 F LIG 1 3.534 4.281 0.526 0.00 0.00 -0.182 F ATOM 37 N LIG 1 4.566 2.239 0.523 0.00 0.00 -0.203 NA ATOM 38 C LIG 1 4.574 0.923 0.225 0.00 0.00 +0.127 A ATOM 39 C LIG 1 3.477 0.362 -0.440 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 5.711 0.189 0.553 0.00 0.00 -0.308 N ATOM 41 C LIG 1 6.645 0.826 1.524 0.00 0.00 +0.097 C ATOM 42 C LIG 1 6.087 0.775 2.953 0.00 0.00 +0.030 C ATOM 43 C LIG 1 8.017 0.119 1.463 0.00 0.00 +0.182 C ATOM 44 O LIG 1 7.899 -1.294 1.685 0.00 0.00 -0.376 OA ATOM 45 C LIG 1 7.089 -1.877 0.658 0.00 0.00 +0.179 C ATOM 46 C LIG 1 5.669 -1.285 0.624 0.00 0.00 +0.135 C ENDBRANCH 38 40 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 7