REMARK Name = BDB046790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.595 2.346 -0.194 0.00 0.00 +0.240 C ATOM 2 C LIG 1 3.284 2.035 -0.916 0.00 0.00 +0.245 C ATOM 3 O LIG 1 3.224 1.095 -1.719 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 2.118 2.715 -0.670 0.00 0.00 -0.290 N ATOM 5 H LIG 1 1.348 2.338 -1.214 0.00 0.00 +0.154 HD ATOM 6 C LIG 1 1.857 3.788 0.143 0.00 0.00 +0.075 C ATOM 7 C LIG 1 0.658 4.382 0.245 0.00 0.00 +0.023 C ATOM 8 C LIG 1 -0.570 4.033 -0.480 0.00 0.00 -0.023 A ATOM 9 C LIG 1 -0.599 3.929 -1.876 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -1.785 3.590 -2.534 0.00 0.00 +0.061 A ATOM 11 C LIG 1 -2.958 3.368 -1.806 0.00 0.00 +0.143 A ATOM 12 C LIG 1 -2.947 3.537 -0.417 0.00 0.00 +0.048 A ATOM 13 O LIG 1 -4.110 3.065 -2.496 0.00 0.00 -0.451 OA ATOM 14 C LIG 1 -4.968 2.124 -1.970 0.00 0.00 +0.171 A ATOM 15 C LIG 1 -4.515 0.902 -1.451 0.00 0.00 +0.053 A ATOM 16 C LIG 1 -5.428 -0.043 -0.960 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -6.801 0.248 -1.010 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -7.250 1.455 -1.550 0.00 0.00 +0.063 A ATOM 19 BR LIG 1 -9.114 1.796 -1.607 0.00 0.00 -0.046 Br ATOM 20 C LIG 1 -4.957 -1.342 -0.350 0.00 0.00 +0.054 C ATOM 21 C LIG 1 -4.127 -2.209 -1.305 0.00 0.00 +0.109 C ATOM 22 N LIG 1 -4.008 -3.572 -0.808 0.00 0.00 -0.313 N ATOM 23 H LIG 1 -4.839 -4.152 -0.858 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 -3.027 -4.147 -0.049 0.00 0.00 +0.241 C ATOM 25 O LIG 1 -3.271 -5.263 0.420 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 -1.680 -3.447 0.161 0.00 0.00 +0.239 C ATOM 27 C LIG 1 -0.658 -4.460 0.701 0.00 0.00 +0.075 C ATOM 28 C LIG 1 0.775 -3.975 0.723 0.00 0.00 -0.043 A ATOM 29 C LIG 1 1.543 -3.974 -0.450 0.00 0.00 +0.022 A ATOM 30 C LIG 1 2.888 -3.595 -0.414 0.00 0.00 +0.060 A ATOM 31 C LIG 1 3.474 -3.195 0.790 0.00 0.00 +0.143 A ATOM 32 C LIG 1 2.712 -3.184 1.962 0.00 0.00 +0.047 A ATOM 33 O LIG 1 4.824 -2.923 0.822 0.00 0.00 -0.451 OA ATOM 34 C LIG 1 5.222 -1.740 1.406 0.00 0.00 +0.171 A ATOM 35 C LIG 1 4.633 -0.512 1.088 0.00 0.00 +0.053 A ATOM 36 C LIG 1 5.129 0.675 1.649 0.00 0.00 -0.040 A ATOM 37 C LIG 1 6.209 0.604 2.545 0.00 0.00 +0.023 A ATOM 38 C LIG 1 6.799 -0.626 2.855 0.00 0.00 +0.063 A ATOM 39 BR LIG 1 8.263 -0.648 4.060 0.00 0.00 -0.046 Br ATOM 40 C LIG 1 6.314 -1.796 2.275 0.00 0.00 +0.173 A ATOM 41 BR LIG 1 3.884 -3.651 -2.027 0.00 0.00 -0.046 Br ATOM 42 C LIG 1 1.368 -3.564 1.926 0.00 0.00 +0.007 A ATOM 43 C LIG 1 -6.337 2.392 -2.035 0.00 0.00 +0.173 A ATOM 44 BR LIG 1 -1.745 3.427 -4.425 0.00 0.00 -0.046 Br ATOM 45 C LIG 1 -1.756 3.857 0.241 0.00 0.00 +0.011 A ATOM 46 C LIG 1 4.518 2.021 1.304 0.00 0.00 +0.075 C ENDROOT BRANCH 1 48 ATOM 47 O LIG 1 6.081 3.940 -0.875 0.00 0.00 -0.148 OA ATOM 48 N LIG 1 4.942 3.794 -0.417 0.00 0.00 -0.056 NA ENDBRANCH 1 48 BRANCH 26 49 ATOM 49 N LIG 1 -1.892 -2.355 1.171 0.00 0.00 -0.056 NA ATOM 50 O LIG 1 -1.548 -1.248 0.740 0.00 0.00 -0.148 OA ENDBRANCH 26 49 BRANCH 40 51 ATOM 51 O LIG 1 6.898 -3.003 2.554 0.00 0.00 -0.503 OA ATOM 52 H LIG 1 6.457 -3.670 1.995 0.00 0.00 +0.292 HD ENDBRANCH 40 51 BRANCH 43 53 ATOM 53 O LIG 1 -6.752 3.584 -2.567 0.00 0.00 -0.503 OA ATOM 54 H LIG 1 -7.726 3.592 -2.556 0.00 0.00 +0.292 HD ENDBRANCH 43 53 TORSDOF 4