REMARK Name = BDB050128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.134 -2.324 0.158 0.00 0.00 +0.216 C ATOM 2 N LIG 1 -3.908 -2.306 -0.483 0.00 0.00 -0.298 N ATOM 3 C LIG 1 -3.448 -0.971 -1.117 0.00 0.00 +0.131 C ATOM 4 C LIG 1 -2.246 -1.045 -2.180 0.00 0.00 +0.107 C ATOM 5 N LIG 1 -2.151 -2.474 -2.489 0.00 0.00 -0.303 NA ATOM 6 H LIG 1 -1.441 -2.616 -3.208 0.00 0.00 +0.123 HD ATOM 7 C LIG 1 -1.712 -2.972 -1.160 0.00 0.00 +0.076 C ATOM 8 C LIG 1 -0.207 -3.057 -1.206 0.00 0.00 +0.056 C ATOM 9 C LIG 1 0.198 -1.547 -1.496 0.00 0.00 -0.029 C ATOM 10 C LIG 1 -0.786 -0.622 -1.792 0.00 0.00 +0.037 C ATOM 11 C LIG 1 -2.965 -3.514 -0.538 0.00 0.00 +0.126 C ATOM 12 O LIG 1 -5.830 -1.312 0.261 0.00 0.00 -0.276 OA ENDROOT BRANCH 9 13 ATOM 13 C LIG 1 1.641 -1.242 -1.401 0.00 0.00 -0.021 A ATOM 14 C LIG 1 2.289 -0.536 -2.424 0.00 0.00 +0.008 A ATOM 15 C LIG 1 3.654 -0.243 -2.343 0.00 0.00 +0.004 A ATOM 16 C LIG 1 4.405 -0.662 -1.241 0.00 0.00 -0.047 A ATOM 17 C LIG 1 3.770 -1.391 -0.230 0.00 0.00 +0.004 A ATOM 18 C LIG 1 2.405 -1.684 -0.314 0.00 0.00 +0.008 A BRANCH 16 19 ATOM 19 C LIG 1 5.868 -0.316 -1.127 0.00 0.00 +0.038 C BRANCH 19 20 ATOM 20 C LIG 1 6.122 1.155 -0.772 0.00 0.00 +0.046 C BRANCH 20 21 ATOM 21 C LIG 1 5.557 1.578 0.586 0.00 0.00 +0.229 C BRANCH 21 22 ATOM 22 O LIG 1 5.947 0.690 1.632 0.00 0.00 -0.491 OA BRANCH 22 23 ATOM 23 C LIG 1 7.161 0.833 2.244 0.00 0.00 +0.136 A ATOM 24 C LIG 1 7.482 -0.119 3.228 0.00 0.00 +0.060 A ATOM 25 BR LIG 1 6.286 -1.531 3.669 0.00 0.00 -0.047 Br ATOM 26 C LIG 1 8.699 -0.063 3.914 0.00 0.00 +0.020 A ATOM 27 C LIG 1 9.613 0.948 3.623 0.00 0.00 +0.021 A ATOM 28 C LIG 1 9.302 1.894 2.649 0.00 0.00 +0.044 A ATOM 29 CL LIG 1 10.431 3.141 2.287 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 8.086 1.842 1.961 0.00 0.00 +0.066 A ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 9 13 BRANCH 10 31 ATOM 31 C LIG 1 -0.533 0.827 -2.023 0.00 0.00 +0.245 C ATOM 32 N LIG 1 -0.360 1.645 -0.908 0.00 0.00 -0.290 N ATOM 33 O LIG 1 -0.554 1.238 -3.182 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -0.492 1.185 0.460 0.00 0.00 +0.077 C ATOM 35 C LIG 1 0.721 0.782 1.258 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -0.075 1.975 1.678 0.00 0.00 +0.024 C ENDBRANCH 32 34 BRANCH 32 37 ATOM 37 C LIG 1 -0.215 3.088 -1.149 0.00 0.00 +0.145 C BRANCH 37 38 ATOM 38 C LIG 1 -1.451 3.893 -0.797 0.00 0.00 -0.012 A ATOM 39 C LIG 1 -1.387 5.109 -0.098 0.00 0.00 +0.046 A ATOM 40 CL LIG 1 0.109 5.800 0.425 0.00 0.00 -0.083 Cl ATOM 41 C LIG 1 -2.553 5.828 0.195 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -3.796 5.356 -0.221 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -3.877 4.170 -0.943 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -2.716 3.452 -1.236 0.00 0.00 +0.006 A ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 10 31 BRANCH 1 45 ATOM 45 C LIG 1 -5.578 -3.662 0.733 0.00 0.00 +0.096 C BRANCH 45 46 ATOM 46 C LIG 1 -6.982 -3.615 1.342 0.00 0.00 +0.018 C BRANCH 46 47 ATOM 47 C LIG 1 -8.085 -3.502 0.285 0.00 0.00 +0.096 C BRANCH 47 51 ATOM 48 N LIG 1 -8.597 -1.138 0.446 0.00 0.00 -0.329 N ATOM 49 H LIG 1 -9.182 -0.371 0.746 0.00 0.00 +0.145 HD ATOM 50 H LIG 1 -7.595 -0.964 0.348 0.00 0.00 +0.145 HD ATOM 51 C LIG 1 -9.071 -2.404 0.615 0.00 0.00 +0.210 C ATOM 52 O LIG 1 -10.213 -2.617 1.002 0.00 0.00 -0.276 OA ENDBRANCH 47 51 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 14