REMARK Name = BDB011861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.247 -0.101 0.926 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -1.969 -1.131 0.069 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -3.495 -1.027 0.173 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -1.454 -2.479 0.395 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -1.683 -3.071 1.637 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -2.455 -2.569 2.459 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.409 -2.875 -0.473 0.00 0.00 +0.059 A ATOM 8 C LIG 1 0.726 -2.054 -0.699 0.00 0.00 +0.058 A ATOM 9 C LIG 1 1.589 -2.483 -1.727 0.00 0.00 +0.026 A ATOM 10 C LIG 1 1.366 -3.656 -2.466 0.00 0.00 +0.021 A ATOM 11 C LIG 1 0.253 -4.446 -2.210 0.00 0.00 +0.054 A ATOM 12 N LIG 1 1.053 -0.881 0.106 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -0.639 -4.049 -1.220 0.00 0.00 +0.044 A ATOM 14 C LIG 1 0.254 -0.365 1.133 0.00 0.00 +0.242 C ATOM 15 O LIG 1 0.755 0.065 2.184 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -1.368 1.851 -0.661 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -1.437 1.322 0.611 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -1.175 1.950 1.364 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -1.310 1.160 -1.676 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -1.472 3.398 -0.704 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -2.950 3.773 -0.583 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -0.935 5.314 -2.141 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -0.831 3.881 -1.941 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -1.235 3.376 -2.732 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 11 25 ATOM 25 C LIG 1 0.017 -5.634 -2.978 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -0.158 -6.592 -3.609 0.00 0.00 -0.191 NA ENDBRANCH 11 25 BRANCH 5 27 ATOM 27 C LIG 1 -0.925 -4.307 2.030 0.00 0.00 +0.261 C BRANCH 27 28 ATOM 28 S LIG 1 -2.029 -5.688 2.124 0.00 0.00 -0.025 S ATOM 29 O LIG 1 -1.235 -6.822 2.564 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -2.773 -5.766 0.881 0.00 0.00 -0.174 OA ATOM 31 C LIG 1 -3.171 -5.310 3.436 0.00 0.00 +0.194 C ENDBRANCH 27 28 ENDBRANCH 5 27 BRANCH 12 32 ATOM 32 C LIG 1 2.461 -0.415 0.166 0.00 0.00 +0.153 C BRANCH 32 33 ATOM 33 C LIG 1 2.631 1.075 -0.152 0.00 0.00 +0.020 A ATOM 34 C LIG 1 3.024 2.040 0.844 0.00 0.00 -0.009 A ATOM 35 C LIG 1 3.133 3.415 0.484 0.00 0.00 -0.003 A ATOM 36 C LIG 1 3.509 4.367 1.472 0.00 0.00 +0.026 A ATOM 37 C LIG 1 3.784 3.989 2.785 0.00 0.00 +0.016 A ATOM 38 C LIG 1 3.688 2.658 3.146 0.00 0.00 +0.002 A ATOM 39 BR LIG 1 3.671 6.235 1.101 0.00 0.00 -0.050 Br ATOM 40 C LIG 1 2.868 3.777 -0.850 0.00 0.00 +0.013 A ATOM 41 C LIG 1 2.519 2.837 -1.816 0.00 0.00 +0.046 A ATOM 42 C LIG 1 3.318 1.708 2.191 0.00 0.00 +0.009 A ATOM 43 C LIG 1 2.397 1.496 -1.480 0.00 0.00 +0.125 A BRANCH 43 44 ATOM 44 O LIG 1 2.099 0.521 -2.396 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 1.489 0.938 -3.614 0.00 0.00 +0.277 C ENDBRANCH 43 44 ENDBRANCH 32 33 ENDBRANCH 12 32 TORSDOF 9