REMARK Name = BDB029944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.921 -3.001 0.353 0.00 0.00 +0.045 S ATOM 2 O LIG 1 -1.890 -4.056 0.567 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 -0.666 -1.994 1.359 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 -1.385 -2.181 -1.070 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 -1.068 -1.198 -1.019 0.00 0.00 +0.171 HD BRANCH 4 6 ATOM 6 N LIG 1 -2.896 -2.217 -1.333 0.00 0.00 -0.228 N ATOM 7 H LIG 1 -3.359 -3.096 -1.081 0.00 0.00 +0.171 HD ATOM 8 C LIG 1 -3.554 -1.008 -1.202 0.00 0.00 +0.262 C ATOM 9 O LIG 1 -2.937 0.056 -1.153 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.038 -1.026 -1.112 0.00 0.00 +0.075 A ATOM 11 C LIG 1 -5.779 -2.207 -1.133 0.00 0.00 +0.154 A ATOM 12 F LIG 1 -5.158 -3.394 -1.229 0.00 0.00 -0.203 F ATOM 13 C LIG 1 -7.169 -2.165 -1.051 0.00 0.00 +0.077 A ATOM 14 CL LIG 1 -8.086 -3.623 -1.079 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -7.832 -0.943 -0.946 0.00 0.00 +0.033 A ATOM 16 C LIG 1 -7.110 0.259 -0.919 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -5.710 0.205 -1.004 0.00 0.00 +0.026 A BRANCH 16 18 ATOM 18 C LIG 1 -7.830 1.518 -0.808 0.00 0.00 +0.089 A ATOM 19 N LIG 1 -9.206 1.589 -0.775 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 -9.494 2.866 -0.670 0.00 0.00 +0.199 A ATOM 21 N LIG 1 -8.363 3.625 -0.632 0.00 0.00 -0.339 N ATOM 22 C LIG 1 -8.315 5.060 -0.517 0.00 0.00 +0.150 C ATOM 23 C LIG 1 -7.288 2.784 -0.719 0.00 0.00 +0.115 A ENDBRANCH 16 18 ENDBRANCH 8 10 ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 0.626 -3.737 -0.152 0.00 0.00 +0.193 C BRANCH 24 30 ATOM 25 N LIG 1 4.920 -1.115 1.619 0.00 0.00 -0.295 N ATOM 26 H LIG 1 4.218 -0.392 1.616 0.00 0.00 +0.151 HD ATOM 27 C LIG 1 4.827 -2.025 0.598 0.00 0.00 +0.302 C ATOM 28 N LIG 1 3.564 -2.132 0.076 0.00 0.00 -0.285 N ATOM 29 C LIG 1 2.275 -1.905 0.712 0.00 0.00 +0.116 C ATOM 30 C LIG 1 1.665 -2.682 -0.474 0.00 0.00 +0.046 C ATOM 31 C LIG 1 3.077 -3.233 -0.745 0.00 0.00 +0.116 C ATOM 32 O LIG 1 5.771 -2.693 0.189 0.00 0.00 -0.253 OA BRANCH 25 33 ATOM 33 C LIG 1 6.196 -0.775 2.205 0.00 0.00 +0.141 C BRANCH 33 37 ATOM 34 C LIG 1 7.732 2.868 0.449 0.00 0.00 +0.120 A ATOM 35 C LIG 1 7.066 2.906 1.674 0.00 0.00 +0.046 A ATOM 36 C LIG 1 6.573 1.727 2.246 0.00 0.00 +0.009 A ATOM 37 C LIG 1 6.745 0.494 1.603 0.00 0.00 -0.030 A ATOM 38 C LIG 1 7.407 0.463 0.370 0.00 0.00 +0.009 A ATOM 39 C LIG 1 7.897 1.641 -0.198 0.00 0.00 +0.046 A BRANCH 34 41 ATOM 40 C LIG 1 8.137 5.210 0.413 0.00 0.00 +0.277 C ATOM 41 O LIG 1 8.259 3.941 -0.216 0.00 0.00 -0.495 OA ENDBRANCH 34 41 ENDBRANCH 33 37 ENDBRANCH 25 33 ENDBRANCH 24 30 ENDBRANCH 1 24 TORSDOF 9