REMARK Name = BDB020290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.532 -1.769 0.966 0.00 0.00 +0.408 C ATOM 2 N LIG 1 2.293 -1.847 1.597 0.00 0.00 -0.263 N ATOM 3 C LIG 1 1.747 -0.754 2.401 0.00 0.00 +0.143 C ATOM 4 C LIG 1 0.738 0.101 1.605 0.00 0.00 +0.179 C ATOM 5 N LIG 1 -0.193 -0.685 0.758 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -1.311 0.023 0.299 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -1.569 1.133 0.785 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 0.365 -1.877 0.083 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.276 -2.703 1.003 0.00 0.00 +0.130 C ATOM 10 O LIG 1 3.877 -2.543 0.079 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 1.514 1.107 0.727 0.00 0.00 +0.235 C ATOM 12 N LIG 1 1.542 2.397 1.222 0.00 0.00 -0.309 N ATOM 13 H LIG 1 0.693 2.684 1.700 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 2.068 0.790 -0.325 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 2.181 3.426 0.430 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 2.235 4.693 1.223 0.00 0.00 +0.007 A ATOM 17 S LIG 1 1.715 6.167 0.514 0.00 0.00 -0.100 S ATOM 18 C LIG 1 2.072 7.050 1.935 0.00 0.00 +0.045 A ATOM 19 C LIG 1 2.577 6.246 2.933 0.00 0.00 +0.008 A ATOM 20 C LIG 1 2.685 4.887 2.518 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 4.310 -0.727 1.455 0.00 0.00 -0.410 OA BRANCH 21 25 ATOM 22 C LIG 1 7.955 -0.949 0.764 0.00 0.00 -0.012 A ATOM 23 C LIG 1 6.709 -1.115 1.402 0.00 0.00 +0.088 A ATOM 24 CL LIG 1 6.583 -1.948 2.919 0.00 0.00 -0.079 Cl ATOM 25 C LIG 1 5.547 -0.602 0.809 0.00 0.00 +0.152 A ATOM 26 C LIG 1 5.592 0.098 -0.396 0.00 0.00 +0.048 A ATOM 27 C LIG 1 6.812 0.244 -1.047 0.00 0.00 +0.004 A ATOM 28 C LIG 1 7.977 -0.281 -0.477 0.00 0.00 +0.006 A BRANCH 22 29 ATOM 29 C LIG 1 9.220 -1.525 1.369 0.00 0.00 +0.114 C BRANCH 29 30 ATOM 30 N LIG 1 10.459 -1.005 0.783 0.00 0.00 -0.326 NA ATOM 31 H LIG 1 10.533 -0.015 1.017 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 11.247 -1.461 1.241 0.00 0.00 +0.119 HD ENDBRANCH 29 30 ENDBRANCH 22 29 ENDBRANCH 21 25 ENDBRANCH 1 21 BRANCH 6 33 ATOM 33 C LIG 1 -2.188 -0.619 -0.818 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 -2.836 0.366 -1.712 0.00 0.00 -0.303 NA ATOM 35 H LIG 1 -2.092 0.820 -2.245 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -3.670 1.453 -1.171 0.00 0.00 +0.054 C ATOM 37 C LIG 1 -4.728 1.095 -0.122 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -5.550 2.310 0.337 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -5.467 3.505 -0.610 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -5.509 3.043 -2.055 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -4.348 2.107 -2.400 0.00 0.00 +0.019 C ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 42 ATOM 42 C LIG 1 -3.090 -1.751 -0.281 0.00 0.00 +0.031 C BRANCH 42 43 ATOM 43 C LIG 1 -3.504 -2.809 -1.333 0.00 0.00 -0.009 C ATOM 44 C LIG 1 -4.101 -4.033 -0.608 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -4.548 -5.116 -1.585 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -5.537 -4.569 -2.606 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -4.958 -3.370 -3.345 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -4.500 -2.277 -2.379 0.00 0.00 +0.003 C ENDBRANCH 42 43 ENDBRANCH 33 42 ENDBRANCH 6 33 TORSDOF 12