REMARK Name = BDB049690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.654 -1.429 3.284 0.00 0.00 +0.133 A ATOM 2 C LIG 1 0.174 -1.029 2.043 0.00 0.00 +0.117 A ATOM 3 C LIG 1 -1.205 -1.021 1.835 0.00 0.00 +0.140 A ATOM 4 N LIG 1 -2.046 -1.343 2.835 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 -1.499 -1.706 4.000 0.00 0.00 +0.225 A ATOM 6 N LIG 1 -0.189 -1.780 4.265 0.00 0.00 -0.220 NA ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.071 -0.622 0.959 0.00 0.00 +0.267 C ATOM 8 N LIG 1 1.909 0.441 1.249 0.00 0.00 -0.230 N ATOM 9 H LIG 1 1.986 0.802 2.199 0.00 0.00 +0.173 HD ATOM 10 O LIG 1 1.034 -1.193 -0.127 0.00 0.00 -0.268 OA BRANCH 8 11 ATOM 11 N LIG 1 3.077 0.552 0.469 0.00 0.00 -0.234 N ATOM 12 H LIG 1 2.929 0.433 -0.533 0.00 0.00 +0.173 HD ATOM 13 C LIG 1 4.220 0.006 1.034 0.00 0.00 +0.230 C ATOM 14 O LIG 1 4.266 -0.335 2.215 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C LIG 1 5.371 -0.101 0.059 0.00 0.00 +0.112 C BRANCH 15 16 ATOM 16 C LIG 1 6.581 -0.777 0.706 0.00 0.00 +0.094 C BRANCH 16 17 ATOM 17 N LIG 1 7.687 -0.984 -0.245 0.00 0.00 -0.298 NA ATOM 18 C LIG 1 8.256 0.297 -0.725 0.00 0.00 +0.112 C ATOM 19 C LIG 1 9.716 0.151 -1.181 0.00 0.00 +0.175 C ATOM 20 O LIG 1 10.591 -0.228 -0.111 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 9.945 -1.032 0.886 0.00 0.00 +0.175 C ATOM 22 C LIG 1 8.752 -1.832 0.339 0.00 0.00 +0.112 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 8 11 ENDBRANCH 2 7 BRANCH 1 23 ATOM 23 N LIG 1 2.001 -1.679 3.552 0.00 0.00 -0.342 N ATOM 24 H LIG 1 2.669 -0.990 3.204 0.00 0.00 +0.144 HD ATOM 25 H LIG 1 2.277 -2.577 3.162 0.00 0.00 +0.144 HD ENDBRANCH 1 23 BRANCH 3 26 ATOM 26 N LIG 1 -1.720 -0.629 0.571 0.00 0.00 -0.299 N ATOM 27 H LIG 1 -1.164 -1.063 -0.169 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.058 -0.410 0.178 0.00 0.00 +0.034 A ATOM 29 C LIG 1 -4.049 0.038 1.061 0.00 0.00 +0.047 A ATOM 30 C LIG 1 -5.349 0.290 0.612 0.00 0.00 +0.084 A ATOM 31 CL LIG 1 -6.531 0.821 1.753 0.00 0.00 -0.080 Cl ATOM 32 C LIG 1 -5.665 0.128 -0.738 0.00 0.00 +0.139 A ATOM 33 C LIG 1 -4.692 -0.310 -1.633 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -3.395 -0.558 -1.178 0.00 0.00 +0.027 A BRANCH 32 35 ATOM 35 O LIG 1 -6.938 0.332 -1.200 0.00 0.00 -0.486 OA BRANCH 35 36 ATOM 36 C LIG 1 -7.069 1.652 -1.738 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 -8.524 1.886 -2.058 0.00 0.00 -0.010 A ATOM 38 C LIG 1 -9.080 1.385 -3.244 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -10.431 1.588 -3.533 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -11.238 2.287 -2.637 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -10.698 2.778 -1.449 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -9.349 2.576 -1.159 0.00 0.00 +0.007 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 26 28 ENDBRANCH 3 26 TORSDOF 11