REMARK Name = BDB057401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.715 -0.687 -0.750 0.00 0.00 +0.186 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.990 -0.745 0.064 0.00 0.00 +0.025 A ATOM 3 S LIG 1 3.502 -0.893 -0.728 0.00 0.00 -0.088 S ATOM 4 C LIG 1 4.396 -0.900 0.746 0.00 0.00 +0.052 A ATOM 5 C LIG 1 3.523 -0.802 1.833 0.00 0.00 +0.079 A ATOM 6 N LIG 1 3.942 -0.789 3.127 0.00 0.00 -0.254 NA ATOM 7 C LIG 1 5.267 -0.867 3.322 0.00 0.00 +0.112 A ATOM 8 C LIG 1 6.208 -0.964 2.319 0.00 0.00 +0.036 A ATOM 9 C LIG 1 5.782 -0.984 0.987 0.00 0.00 +0.076 A ATOM 10 C LIG 1 2.159 -0.722 1.434 0.00 0.00 +0.042 A BRANCH 9 11 ATOM 11 C LIG 1 6.758 -1.097 -0.123 0.00 0.00 +0.338 C ATOM 12 O LIG 1 6.529 -1.182 -1.313 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 8.030 -1.099 0.322 0.00 0.00 -0.477 OA ATOM 14 H LIG 1 8.560 -1.172 -0.501 0.00 0.00 +0.295 HD ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 0.540 0.614 -1.520 0.00 0.00 +0.004 A ATOM 16 C LIG 1 0.285 1.861 -0.925 0.00 0.00 +0.047 A ATOM 17 CL LIG 1 0.155 2.086 0.783 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 0.132 3.008 -1.717 0.00 0.00 +0.020 A ATOM 19 C LIG 1 0.236 2.933 -3.104 0.00 0.00 +0.001 A ATOM 20 C LIG 1 0.497 1.710 -3.710 0.00 0.00 +0.000 A ATOM 21 C LIG 1 0.648 0.564 -2.928 0.00 0.00 +0.008 A ENDBRANCH 1 15 BRANCH 1 22 ATOM 22 O LIG 1 -0.381 -0.924 0.142 0.00 0.00 -0.367 OA BRANCH 22 23 ATOM 23 C LIG 1 -1.493 -1.548 -0.500 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 C LIG 1 -2.667 -1.595 0.474 0.00 0.00 +0.047 C BRANCH 24 27 ATOM 25 C LIG 1 -4.799 -0.291 -1.181 0.00 0.00 +0.105 C ATOM 26 N LIG 1 -3.886 0.519 -0.374 0.00 0.00 -0.302 NA ATOM 27 C LIG 1 -3.255 -0.205 0.754 0.00 0.00 +0.059 C ATOM 28 C LIG 1 -4.330 -0.225 1.841 0.00 0.00 +0.020 C ATOM 29 C LIG 1 -5.145 1.040 1.597 0.00 0.00 +0.017 C ATOM 30 C LIG 1 -4.613 1.615 0.290 0.00 0.00 +0.084 C ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 8