REMARK Name = BDB040402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.802 -3.025 -0.489 0.00 0.00 +0.223 C ATOM 2 N LIG 1 -0.754 -2.142 -0.663 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.656 -1.380 -0.005 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.176 -3.776 -1.386 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -3.597 -4.030 0.978 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -2.459 -2.989 0.916 0.00 0.00 +0.066 C ATOM 7 C LIG 1 -1.377 -3.425 1.929 0.00 0.00 +0.025 C BRANCH 6 8 ATOM 8 C LIG 1 -3.062 -1.599 1.197 0.00 0.00 -0.027 A ATOM 9 C LIG 1 -3.900 -0.993 0.240 0.00 0.00 +0.045 A ATOM 10 C LIG 1 -4.463 0.268 0.461 0.00 0.00 +0.153 A ATOM 11 F LIG 1 -5.221 0.790 -0.510 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -4.217 0.946 1.641 0.00 0.00 +0.175 A ATOM 13 C LIG 1 -3.398 0.367 2.597 0.00 0.00 +0.153 A ATOM 14 F LIG 1 -3.119 0.998 3.747 0.00 0.00 -0.203 F ATOM 15 C LIG 1 -2.828 -0.893 2.387 0.00 0.00 +0.045 A BRANCH 12 16 ATOM 16 S LIG 1 -4.887 2.526 1.934 0.00 0.00 +0.061 S ATOM 17 O LIG 1 -5.969 2.797 1.016 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -3.801 3.455 2.135 0.00 0.00 -0.153 OA BRANCH 16 19 ATOM 19 N LIG 1 -5.653 2.357 3.422 0.00 0.00 -0.203 NA ATOM 20 H LIG 1 -6.651 2.547 3.315 0.00 0.00 +0.144 HD ATOM 21 H LIG 1 -5.193 2.952 4.114 0.00 0.00 +0.144 HD ENDBRANCH 16 19 ENDBRANCH 12 16 ENDBRANCH 6 8 ENDBRANCH 1 6 BRANCH 2 22 ATOM 22 C LIG 1 -0.137 -1.994 -1.960 0.00 0.00 +0.139 C BRANCH 22 23 ATOM 23 C LIG 1 1.076 -1.109 -1.869 0.00 0.00 -0.028 A ATOM 24 C LIG 1 1.005 0.244 -2.206 0.00 0.00 +0.025 A ATOM 25 C LIG 1 2.132 1.073 -2.101 0.00 0.00 +0.047 A ATOM 26 CL LIG 1 1.881 2.735 -2.521 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 3.376 0.573 -1.655 0.00 0.00 +0.001 A ATOM 28 C LIG 1 3.418 -0.789 -1.288 0.00 0.00 +0.047 A ATOM 29 CL LIG 1 4.843 -1.538 -0.646 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 2.289 -1.613 -1.396 0.00 0.00 +0.025 A BRANCH 27 31 ATOM 31 C LIG 1 4.623 1.448 -1.550 0.00 0.00 +0.108 C ATOM 32 C LIG 1 4.954 2.203 -2.836 0.00 0.00 +0.227 C ATOM 33 O LIG 1 4.790 1.725 -3.957 0.00 0.00 -0.275 OA ATOM 34 N LIG 1 5.537 3.438 -2.687 0.00 0.00 -0.256 N ATOM 35 H LIG 1 5.769 3.920 -3.546 0.00 0.00 +0.157 HD ATOM 36 C LIG 1 6.052 3.989 -1.541 0.00 0.00 +0.219 C ATOM 37 O LIG 1 6.728 5.013 -1.578 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 5.823 3.222 -0.262 0.00 0.00 +0.097 C ATOM 39 C LIG 1 4.556 2.385 -0.339 0.00 0.00 +0.027 C ENDBRANCH 27 31 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 7