REMARK Name = BDB013450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.025 1.766 0.148 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.327 1.445 -0.064 0.00 0.00 +0.010 A ATOM 3 C LIG 1 -1.268 1.451 0.986 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -0.833 1.843 2.260 0.00 0.00 +0.045 A ATOM 5 CL LIG 1 -1.910 1.953 3.607 0.00 0.00 -0.083 Cl ATOM 6 C LIG 1 0.508 2.167 2.485 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.433 2.120 1.440 0.00 0.00 +0.006 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.012 1.685 -1.017 0.00 0.00 +0.060 C BRANCH 8 15 ATOM 9 C LIG 1 5.020 -0.606 -0.125 0.00 0.00 +0.147 A ATOM 10 C LIG 1 4.484 -1.817 -0.576 0.00 0.00 +0.130 A ATOM 11 C LIG 1 3.228 -1.928 -1.155 0.00 0.00 +0.117 A ATOM 12 N LIG 1 2.982 -3.233 -1.487 0.00 0.00 -0.129 NA ATOM 13 N LIG 1 4.041 -3.952 -1.138 0.00 0.00 -0.065 NA ATOM 14 C LIG 1 2.434 -0.785 -1.312 0.00 0.00 +0.036 A ATOM 15 C LIG 1 2.922 0.462 -0.870 0.00 0.00 -0.034 A ATOM 16 N LIG 1 4.940 -3.108 -0.597 0.00 0.00 -0.243 N ATOM 17 C LIG 1 6.203 -3.607 -0.122 0.00 0.00 +0.175 C ATOM 18 C LIG 1 4.199 0.526 -0.276 0.00 0.00 +0.052 A BRANCH 9 20 ATOM 19 C LIG 1 6.868 0.638 0.703 0.00 0.00 +0.277 C ATOM 20 O LIG 1 6.267 -0.623 0.431 0.00 0.00 -0.493 OA ENDBRANCH 9 20 ENDBRANCH 8 15 BRANCH 8 21 ATOM 21 C LIG 1 2.723 3.032 -1.228 0.00 0.00 +0.133 C BRANCH 21 22 ATOM 22 C LIG 1 3.508 3.024 -2.507 0.00 0.00 +0.306 C ATOM 23 O LIG 1 3.075 2.793 -3.623 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 4.810 3.318 -2.323 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 5.186 3.277 -3.229 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 1 8 BRANCH 3 26 ATOM 26 C LIG 1 -2.716 1.101 0.699 0.00 0.00 +0.146 C BRANCH 26 27 ATOM 27 N LIG 1 -2.871 0.080 -0.372 0.00 0.00 -0.169 NA ATOM 28 S LIG 1 -4.158 0.300 -1.442 0.00 0.00 +0.065 S ATOM 29 O LIG 1 -4.116 -0.762 -2.425 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -4.131 1.690 -1.854 0.00 0.00 -0.153 OA ATOM 31 C LIG 1 -5.630 0.066 -0.482 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -5.691 -0.720 0.671 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -6.881 -0.743 1.411 0.00 0.00 +0.047 A ATOM 34 C LIG 1 -8.004 -0.028 0.994 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -7.946 0.737 -0.166 0.00 0.00 +0.002 A ATOM 36 O LIG 1 -4.694 -1.464 1.236 0.00 0.00 -0.486 OA ATOM 37 C LIG 1 -3.837 -2.155 0.319 0.00 0.00 +0.186 C ATOM 38 C LIG 1 -3.455 -3.479 0.979 0.00 0.00 +0.053 C ATOM 39 C LIG 1 -6.761 0.791 -0.898 0.00 0.00 +0.032 A ATOM 40 C LIG 1 -2.578 -1.316 0.060 0.00 0.00 +0.154 C ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 8