REMARK Name = BDB064140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.269 -2.176 0.337 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.466 -2.369 -0.496 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.980 -1.205 -1.087 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.531 -0.726 -2.131 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.107 -3.406 -1.474 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.426 -3.523 -1.480 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.903 -2.358 -0.629 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.820 -1.065 2.228 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.331 -1.931 2.312 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.075 -0.905 1.188 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.602 0.171 0.927 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.295 0.066 2.994 0.00 0.00 +0.139 C BRANCH 12 17 ATOM 13 C LIG 1 4.983 1.499 1.219 0.00 0.00 +0.009 A ATOM 14 C LIG 1 5.006 0.483 2.188 0.00 0.00 +0.050 A ATOM 15 CL LIG 1 6.479 -0.268 2.700 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 3.818 0.030 2.776 0.00 0.00 +0.025 A ATOM 17 C LIG 1 2.584 0.584 2.406 0.00 0.00 -0.029 A ATOM 18 C LIG 1 2.560 1.586 1.430 0.00 0.00 +0.006 A ATOM 19 C LIG 1 3.745 2.042 0.847 0.00 0.00 +0.011 A BRANCH 13 22 ATOM 20 C LIG 1 6.719 0.132 -1.139 0.00 0.00 +0.067 C ATOM 21 C LIG 1 6.954 1.431 -0.453 0.00 0.00 +0.053 A ATOM 22 C LIG 1 6.193 1.990 0.562 0.00 0.00 +0.043 A ATOM 23 S LIG 1 6.872 3.496 1.034 0.00 0.00 -0.075 S ATOM 24 C LIG 1 8.108 3.288 -0.130 0.00 0.00 +0.156 A ATOM 25 N LIG 1 8.050 2.187 -0.846 0.00 0.00 -0.252 NA ENDBRANCH 13 22 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 26 ATOM 26 O LIG 1 0.824 -4.740 -0.848 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 1.772 -4.867 -1.032 0.00 0.00 +0.210 HD ENDBRANCH 6 26 BRANCH 3 28 ATOM 28 C LIG 1 -3.213 -0.607 -0.356 0.00 0.00 +0.164 C BRANCH 28 29 ATOM 29 C LIG 1 -4.575 -1.191 -0.859 0.00 0.00 -0.011 C ATOM 30 C LIG 1 -5.745 -0.539 -0.090 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -4.789 -0.940 -2.364 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -4.649 -2.709 -0.599 0.00 0.00 +0.013 C ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 N LIG 1 -3.119 0.840 -0.558 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -2.554 1.130 -1.351 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -3.284 1.722 0.486 0.00 0.00 +0.234 C ATOM 36 O LIG 1 -3.774 1.430 1.570 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -2.846 3.122 0.208 0.00 0.00 +0.133 C ATOM 38 C LIG 1 -3.278 3.808 -1.083 0.00 0.00 +0.033 C ATOM 39 C LIG 1 -3.922 4.204 0.209 0.00 0.00 +0.033 C BRANCH 37 40 ATOM 40 C LIG 1 -1.562 3.481 0.758 0.00 0.00 +0.079 C ATOM 41 N LIG 1 -0.535 3.834 1.169 0.00 0.00 -0.195 NA ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 28 33 ENDBRANCH 3 28 TORSDOF 10