REMARK Name = BDB008021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.796 -0.119 -0.212 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.352 1.273 -0.482 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.035 1.625 -1.711 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -2.497 2.932 -1.586 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -3.218 3.592 -2.589 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.470 2.888 -3.768 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.027 1.581 -3.937 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -4.348 3.656 -5.036 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.120 3.367 -0.345 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -2.329 4.279 0.042 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -2.312 0.939 -2.917 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -1.355 2.427 0.310 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -0.793 2.775 1.599 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -1.234 3.671 2.309 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 0.339 2.071 1.836 0.00 0.00 -0.460 OA BRANCH 15 16 ATOM 16 C LIG 1 0.903 2.215 3.145 0.00 0.00 +0.229 C ATOM 17 C LIG 1 1.890 3.366 3.170 0.00 0.00 +0.048 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 0.672 -0.225 0.280 0.00 0.00 +0.238 C ATOM 19 N LIG 1 1.569 0.569 -0.425 0.00 0.00 -0.311 N ATOM 20 H LIG 1 1.216 1.165 -1.164 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 1.047 -1.028 1.135 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 3.004 0.515 -0.185 0.00 0.00 +0.073 C ATOM 23 C LIG 1 3.652 1.850 -0.592 0.00 0.00 +0.022 C ATOM 24 C LIG 1 5.123 1.676 -0.946 0.00 0.00 +0.002 C ATOM 25 C LIG 1 5.305 0.743 -2.145 0.00 0.00 +0.000 C ATOM 26 C LIG 1 4.209 -0.319 -2.261 0.00 0.00 +0.002 C ATOM 27 C LIG 1 3.638 -0.695 -0.898 0.00 0.00 +0.022 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 29 ATOM 28 C LIG 1 -2.032 -0.770 1.840 0.00 0.00 +0.217 C ATOM 29 N LIG 1 -1.781 -0.975 0.489 0.00 0.00 -0.281 N ATOM 30 O LIG 1 -1.532 0.158 2.473 0.00 0.00 -0.276 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.979 -1.745 2.531 0.00 0.00 +0.096 C BRANCH 31 33 ATOM 32 C LIG 1 -1.784 -2.100 4.744 0.00 0.00 +0.004 C ATOM 33 C LIG 1 -3.035 -1.576 4.051 0.00 0.00 +0.006 C ENDBRANCH 31 33 ENDBRANCH 28 31 BRANCH 29 34 ATOM 34 C LIG 1 -2.504 -1.952 -0.329 0.00 0.00 +0.144 C BRANCH 34 35 ATOM 35 C LIG 1 -1.637 -3.046 -0.908 0.00 0.00 -0.030 A ATOM 36 C LIG 1 -0.610 -3.644 -0.164 0.00 0.00 +0.005 A ATOM 37 C LIG 1 0.164 -4.668 -0.713 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -0.092 -5.121 -2.005 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -1.124 -4.553 -2.749 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -1.894 -3.524 -2.203 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 1 29 TORSDOF 11