REMARK Name = BDB061727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.391 -1.431 1.075 0.00 0.00 +0.062 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.765 -1.417 0.489 0.00 0.00 +0.013 A ATOM 3 S LIG 1 2.013 -1.328 -1.205 0.00 0.00 -0.057 S ATOM 4 C LIG 1 3.698 -1.348 -0.958 0.00 0.00 +0.166 A ATOM 5 N LIG 1 4.092 -1.440 0.291 0.00 0.00 -0.233 NA ATOM 6 C LIG 1 2.989 -1.473 1.122 0.00 0.00 +0.124 A BRANCH 4 7 ATOM 7 N LIG 1 4.612 -1.315 -1.979 0.00 0.00 -0.248 N ATOM 8 H LIG 1 5.562 -1.320 -1.647 0.00 0.00 +0.158 HD ATOM 9 C LIG 1 4.363 -1.067 -3.314 0.00 0.00 +0.310 C ATOM 10 N LIG 1 5.537 -1.198 -4.048 0.00 0.00 -0.269 N ATOM 11 H LIG 1 6.317 -1.620 -3.568 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 3.275 -0.775 -3.790 0.00 0.00 -0.252 OA BRANCH 10 13 ATOM 13 C LIG 1 5.728 -0.951 -5.424 0.00 0.00 +0.035 A ATOM 14 C LIG 1 6.980 -1.278 -5.964 0.00 0.00 +0.023 A ATOM 15 C LIG 1 7.256 -1.058 -7.316 0.00 0.00 +0.002 A ATOM 16 C LIG 1 6.283 -0.504 -8.143 0.00 0.00 +0.000 A ATOM 17 C LIG 1 5.038 -0.170 -7.615 0.00 0.00 +0.002 A ATOM 18 C LIG 1 4.762 -0.390 -6.261 0.00 0.00 +0.023 A ENDBRANCH 10 13 ENDBRANCH 4 7 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 -0.090 -0.019 1.435 0.00 0.00 +0.108 C BRANCH 19 20 ATOM 20 N LIG 1 -1.438 -0.093 2.009 0.00 0.00 -0.328 N ATOM 21 H LIG 1 -2.106 -0.455 1.332 0.00 0.00 +0.147 HD BRANCH 20 30 ATOM 22 C LIG 1 -5.773 1.466 4.218 0.00 0.00 +0.164 A ATOM 23 C LIG 1 -5.339 0.193 3.818 0.00 0.00 +0.162 A ATOM 24 C LIG 1 -4.074 0.058 3.244 0.00 0.00 +0.062 A ATOM 25 C LIG 1 -3.229 1.183 3.061 0.00 0.00 +0.044 A ATOM 26 C LIG 1 -3.664 2.445 3.481 0.00 0.00 +0.080 A ATOM 27 N LIG 1 -2.912 3.543 3.364 0.00 0.00 -0.235 NA ATOM 28 C LIG 1 -1.698 3.384 2.826 0.00 0.00 +0.223 A ATOM 29 N LIG 1 -1.174 2.239 2.382 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 -1.943 1.143 2.484 0.00 0.00 +0.130 A ATOM 31 C LIG 1 -4.927 2.568 4.046 0.00 0.00 +0.078 A BRANCH 22 33 ATOM 32 C LIG 1 -7.505 2.804 5.183 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -7.029 1.531 4.769 0.00 0.00 -0.491 OA ENDBRANCH 22 33 BRANCH 23 34 ATOM 34 O LIG 1 -6.215 -0.841 4.025 0.00 0.00 -0.491 OA ATOM 35 C LIG 1 -5.771 -2.156 3.724 0.00 0.00 +0.277 C ENDBRANCH 23 34 ENDBRANCH 20 30 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 8