REMARK Name = BDB023764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.382 -0.767 2.219 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.933 -1.519 1.215 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -5.010 -0.813 0.706 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.804 -1.418 -0.346 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -5.335 -2.676 -0.676 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -5.901 -3.512 -1.699 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -5.336 -4.887 -1.383 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.978 -4.595 -0.751 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -4.207 -3.263 -0.099 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -6.777 -0.883 -0.866 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -5.089 0.424 1.398 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -3.468 -2.739 0.832 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -4.069 0.419 2.333 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -6.000 1.538 1.225 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -6.783 2.005 2.281 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -6.720 1.430 3.492 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -7.652 3.071 2.085 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -8.409 3.519 3.099 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -7.756 3.698 0.842 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -6.976 3.252 -0.232 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -6.102 2.167 -0.027 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -6.996 3.858 -1.597 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -6.240 3.474 -2.482 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -7.882 4.866 -1.834 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -7.888 5.302 -2.745 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -8.489 5.219 -1.101 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -8.632 4.750 0.720 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -9.059 4.873 1.592 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -2.274 -1.178 3.060 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 -0.604 -1.651 1.363 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -1.291 -2.359 1.093 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.936 -0.841 2.436 0.00 0.00 +0.237 C ATOM 33 O LIG 1 -0.235 0.049 2.911 0.00 0.00 -0.274 OA BRANCH 30 39 ATOM 34 C LIG 1 2.691 -0.611 -0.103 0.00 0.00 +0.123 A ATOM 35 N LIG 1 2.870 -1.571 -1.034 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 1.927 -2.531 -1.159 0.00 0.00 +0.134 A ATOM 37 C LIG 1 0.779 -2.593 -0.390 0.00 0.00 +0.080 A ATOM 38 CL LIG 1 -0.329 -3.890 -0.633 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 0.573 -1.605 0.573 0.00 0.00 +0.057 A ATOM 40 C LIG 1 1.542 -0.605 0.700 0.00 0.00 +0.068 A BRANCH 34 43 ATOM 41 C LIG 1 4.033 1.189 -2.285 0.00 0.00 +0.029 C ATOM 42 C LIG 1 4.650 0.506 -1.060 0.00 0.00 +0.086 C ATOM 43 N LIG 1 3.635 0.416 0.025 0.00 0.00 -0.310 N ATOM 44 C LIG 1 4.169 0.614 1.392 0.00 0.00 +0.122 C ATOM 45 C LIG 1 5.620 0.093 1.494 0.00 0.00 +0.103 C ATOM 46 N LIG 1 6.576 0.798 0.609 0.00 0.00 -0.299 NA ATOM 47 C LIG 1 5.884 1.331 -0.588 0.00 0.00 +0.106 C BRANCH 46 48 ATOM 48 C LIG 1 7.698 -0.089 0.278 0.00 0.00 +0.091 C BRANCH 48 49 ATOM 49 C LIG 1 8.887 0.648 -0.329 0.00 0.00 -0.019 C ATOM 50 C LIG 1 9.190 2.088 0.062 0.00 0.00 +0.008 C ATOM 51 C LIG 1 10.045 0.984 0.598 0.00 0.00 +0.008 C ATOM 52 C LIG 1 9.248 0.202 -1.725 0.00 0.00 +0.012 C ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 34 43 ENDBRANCH 30 39 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 9