REMARK Name = BDB046109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.542 -0.282 0.711 0.00 0.00 +0.048 A ATOM 2 C LIG 1 1.074 0.638 1.675 0.00 0.00 +0.083 A ATOM 3 C LIG 1 -0.217 1.183 1.552 0.00 0.00 +0.062 A ATOM 4 C LIG 1 -1.053 0.835 0.492 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.593 -0.069 -0.458 0.00 0.00 +0.047 A ATOM 6 C LIG 1 0.690 -0.622 -0.347 0.00 0.00 +0.028 A ENDROOT BRANCH 1 9 ATOM 7 O LIG 1 3.061 -2.179 -1.065 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 3.477 -1.728 -0.005 0.00 0.00 +0.250 C ATOM 9 N LIG 1 2.837 -0.841 0.834 0.00 0.00 -0.281 N ATOM 10 H LIG 1 3.349 -0.527 1.659 0.00 0.00 +0.155 HD BRANCH 8 11 ATOM 11 C LIG 1 4.855 -2.104 0.404 0.00 0.00 +0.055 A ATOM 12 C LIG 1 5.198 -2.543 1.690 0.00 0.00 +0.054 A ATOM 13 CL LIG 1 4.040 -2.746 2.956 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 6.526 -2.875 1.984 0.00 0.00 +0.040 A ATOM 15 C LIG 1 7.503 -2.780 0.994 0.00 0.00 +0.042 A ATOM 16 CL LIG 1 9.133 -3.188 1.363 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 7.170 -2.363 -0.292 0.00 0.00 +0.021 A ATOM 18 C LIG 1 5.847 -2.031 -0.589 0.00 0.00 +0.016 A ENDBRANCH 8 11 ENDBRANCH 1 9 BRANCH 2 19 ATOM 19 C LIG 1 1.851 1.105 2.858 0.00 0.00 +0.339 C ATOM 20 O LIG 1 1.439 1.849 3.731 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 3.117 0.644 2.916 0.00 0.00 -0.477 OA ATOM 22 H LIG 1 3.449 1.053 3.747 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 2 19 BRANCH 4 23 ATOM 23 O LIG 1 -2.276 1.443 0.502 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.175 1.115 -0.564 0.00 0.00 +0.235 C BRANCH 24 25 ATOM 25 C LIG 1 -4.467 1.900 -0.346 0.00 0.00 +0.096 C BRANCH 25 26 ATOM 26 C LIG 1 -5.524 1.653 -1.392 0.00 0.00 +0.044 A ATOM 27 N LIG 1 -5.235 0.821 -2.422 0.00 0.00 -0.260 NA ATOM 28 C LIG 1 -6.197 0.617 -3.349 0.00 0.00 +0.111 A ATOM 29 C LIG 1 -7.448 1.207 -3.305 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -7.731 2.059 -2.245 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -6.760 2.288 -1.275 0.00 0.00 +0.023 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 8