REMARK Name = BDB009773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.737 0.156 0.152 0.00 0.00 -0.280 N ATOM 2 C LIG 1 0.455 -0.669 0.436 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.701 0.189 0.783 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.865 1.297 -0.262 0.00 0.00 +0.026 C ATOM 5 C LIG 1 0.633 2.219 -0.299 0.00 0.00 +0.055 C ATOM 6 C LIG 1 0.748 3.119 -1.546 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.685 1.431 -0.390 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -1.695 1.997 -0.815 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.694 -1.723 -0.648 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.594 -1.435 -2.019 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.838 -2.422 -2.978 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.191 -3.707 -2.579 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.494 -4.919 -3.761 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.297 -4.017 -1.227 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.046 -3.032 -0.268 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 2.964 -0.618 1.056 0.00 0.00 -0.041 A ATOM 17 C LIG 1 3.874 -0.962 0.044 0.00 0.00 +0.024 A ATOM 18 C LIG 1 5.003 -1.730 0.337 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 6.097 -2.152 -0.923 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 5.247 -2.164 1.637 0.00 0.00 +0.020 A ATOM 21 C LIG 1 4.354 -1.829 2.652 0.00 0.00 +0.002 A ATOM 22 C LIG 1 3.221 -1.065 2.364 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.059 -0.505 0.281 0.00 0.00 +0.188 C BRANCH 23 24 ATOM 24 C LIG 1 -2.812 -0.116 1.545 0.00 0.00 +0.020 C ATOM 25 C LIG 1 -2.115 0.336 2.811 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -2.988 1.297 2.051 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.895 -0.500 -1.027 0.00 0.00 +0.328 C ATOM 28 O LIG 1 -2.428 -0.654 -2.151 0.00 0.00 -0.249 OA BRANCH 27 29 ATOM 29 O LIG 1 -4.229 -0.372 -0.768 0.00 0.00 -0.464 OA BRANCH 29 31 ATOM 30 C LIG 1 -6.490 -0.131 -1.496 0.00 0.00 +0.048 C ATOM 31 C LIG 1 -5.054 -0.331 -1.938 0.00 0.00 +0.229 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 32 ATOM 32 C LIG 1 0.469 3.099 0.965 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 C LIG 1 1.687 3.907 1.326 0.00 0.00 +0.306 C ATOM 34 O LIG 1 2.597 3.477 2.018 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 1.695 5.150 0.803 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 0.905 5.376 0.275 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10