REMARK Name = BDB013639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.968 0.958 0.258 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -1.012 2.127 -0.516 0.00 0.00 +0.045 A ATOM 3 CL LIG 1 -2.178 3.370 -0.236 0.00 0.00 -0.083 Cl ATOM 4 C LIG 1 -0.094 2.324 -1.548 0.00 0.00 +0.020 A ATOM 5 C LIG 1 0.874 1.359 -1.826 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.936 0.170 -1.083 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.013 -0.012 -0.038 0.00 0.00 +0.010 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.938 0.709 1.396 0.00 0.00 +0.145 C BRANCH 8 10 ATOM 9 C LIG 1 -3.438 -0.850 0.195 0.00 0.00 +0.132 C ATOM 10 N LIG 1 -3.327 0.428 0.936 0.00 0.00 -0.175 NA BRANCH 10 11 ATOM 11 S LIG 1 -4.477 0.631 2.186 0.00 0.00 +0.062 S ATOM 12 O LIG 1 -4.479 -0.596 2.955 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 -4.255 1.911 2.821 0.00 0.00 -0.153 OA BRANCH 11 14 ATOM 14 C LIG 1 -5.997 0.746 1.314 0.00 0.00 +0.123 A ATOM 15 C LIG 1 -6.179 1.791 0.427 0.00 0.00 +0.139 A ATOM 16 N LIG 1 -7.312 1.953 -0.297 0.00 0.00 -0.261 NA ATOM 17 C LIG 1 -8.296 1.045 -0.104 0.00 0.00 +0.111 A ATOM 18 C LIG 1 -8.199 -0.025 0.774 0.00 0.00 +0.022 A ATOM 19 C LIG 1 -7.022 -0.179 1.501 0.00 0.00 +0.031 A ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 6 20 ATOM 20 C LIG 1 2.024 -0.854 -1.416 0.00 0.00 +0.060 C BRANCH 20 21 ATOM 21 C LIG 1 3.350 -0.524 -0.735 0.00 0.00 -0.037 A ATOM 22 C LIG 1 3.445 -0.425 0.668 0.00 0.00 +0.036 A ATOM 23 C LIG 1 4.685 -0.130 1.254 0.00 0.00 +0.113 A ATOM 24 N LIG 1 5.033 0.024 2.569 0.00 0.00 -0.129 NA ATOM 25 N LIG 1 6.330 0.295 2.622 0.00 0.00 -0.065 NA ATOM 26 N LIG 1 6.793 0.303 1.357 0.00 0.00 -0.247 N ATOM 27 C LIG 1 8.188 0.562 1.120 0.00 0.00 +0.175 C ATOM 28 C LIG 1 5.801 0.051 0.448 0.00 0.00 +0.089 A ATOM 29 C LIG 1 5.752 -0.042 -0.945 0.00 0.00 +0.030 A ATOM 30 C LIG 1 4.505 -0.333 -1.516 0.00 0.00 +0.006 A ENDBRANCH 20 21 BRANCH 20 31 ATOM 31 C LIG 1 1.594 -2.310 -1.168 0.00 0.00 +0.133 C BRANCH 31 32 ATOM 32 C LIG 1 2.444 -3.261 -1.971 0.00 0.00 +0.306 C ATOM 33 O LIG 1 3.428 -3.838 -1.538 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 2.021 -3.414 -3.247 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 1.206 -2.929 -3.474 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 20 31 ENDBRANCH 6 20 TORSDOF 9