REMARK Name = BDB009845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.160 -0.458 -0.777 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.386 -1.281 -0.747 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.511 -0.645 0.111 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.718 0.805 -0.360 0.00 0.00 +0.027 C ATOM 5 C LIG 1 -1.450 1.686 -0.379 0.00 0.00 +0.058 C ATOM 6 C LIG 1 -0.214 0.923 -0.913 0.00 0.00 +0.223 C ATOM 7 O LIG 1 0.762 1.567 -1.310 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.915 -1.656 -2.143 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.709 -0.869 -3.289 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.234 -1.251 -4.526 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.979 -2.420 -4.633 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -3.628 -2.884 -6.156 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.199 -3.216 -3.513 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.669 -2.837 -2.278 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.402 -0.795 1.628 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.512 -0.444 2.422 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -3.471 -0.568 3.812 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -4.840 -0.118 4.750 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -2.331 -1.053 4.443 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -1.229 -1.422 3.676 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.267 -1.298 2.283 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 5 22 ATOM 22 C LIG 1 -1.007 2.164 1.040 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -1.997 3.003 1.835 0.00 0.00 +0.005 C ENDBRANCH 5 22 BRANCH 1 24 ATOM 24 C LIG 1 1.150 -1.174 -0.895 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 1.480 -1.452 -2.348 0.00 0.00 +0.011 C ATOM 26 C LIG 1 2.028 -0.417 -3.301 0.00 0.00 +0.006 C ATOM 27 C LIG 1 2.883 -1.583 -2.897 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.247 -0.492 -0.061 0.00 0.00 +0.188 C BRANCH 28 29 ATOM 29 S LIG 1 3.154 -1.685 0.909 0.00 0.00 -0.029 S ATOM 30 O LIG 1 3.803 -2.615 0.007 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 2.266 -2.178 1.946 0.00 0.00 -0.174 OA BRANCH 29 32 ATOM 32 C LIG 1 4.446 -0.725 1.690 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 3.916 0.361 2.619 0.00 0.00 +0.022 C BRANCH 33 35 ATOM 34 C LIG 1 5.981 1.853 2.558 0.00 0.00 +0.004 C ATOM 35 C LIG 1 5.021 1.049 3.421 0.00 0.00 -0.002 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 5 36 ATOM 36 C LIG 1 -1.637 2.921 -1.321 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -3.062 3.397 -1.498 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -3.750 3.863 -0.602 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.542 3.236 -2.753 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -2.912 2.874 -3.403 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 13