REMARK Name = BDB008084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.962 -0.900 1.028 0.00 0.00 +0.174 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.137 -1.475 0.266 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -4.036 -2.468 0.791 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -4.985 -2.744 -0.191 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -6.023 -3.666 -0.009 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -6.087 -4.329 1.219 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.160 -4.079 2.225 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -7.344 -5.476 1.490 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.693 -1.944 -1.266 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -5.266 -1.880 -2.098 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -4.132 -3.149 2.025 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -3.574 -1.181 -1.026 0.00 0.00 +0.130 A BRANCH 12 13 ATOM 13 C LIG 1 -3.061 -0.210 -1.958 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -2.696 0.920 -1.669 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -3.037 -0.696 -3.220 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -3.046 -1.672 -3.233 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -2.370 0.381 1.796 0.00 0.00 +0.235 C ATOM 18 N LIG 1 -2.492 1.524 1.033 0.00 0.00 -0.310 N ATOM 19 H LIG 1 -2.524 1.418 0.019 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -2.568 0.362 3.012 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -3.141 2.704 1.548 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 -4.616 2.668 1.238 0.00 0.00 -0.030 A ATOM 23 C LIG 1 -5.519 2.100 2.148 0.00 0.00 +0.005 A ATOM 24 C LIG 1 -6.880 2.030 1.844 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.349 2.519 0.626 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.458 3.071 -0.292 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.097 3.141 0.009 0.00 0.00 +0.005 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 1 17 BRANCH 1 28 ATOM 28 N LIG 1 -0.825 -0.682 0.111 0.00 0.00 -0.291 NA ATOM 29 H LIG 1 -0.977 0.184 -0.421 0.00 0.00 +0.124 HD BRANCH 28 30 ATOM 30 C LIG 1 0.459 -0.537 0.828 0.00 0.00 +0.141 C BRANCH 30 31 ATOM 31 C LIG 1 1.359 0.475 0.068 0.00 0.00 +0.230 C ATOM 32 N LIG 1 2.546 0.787 0.699 0.00 0.00 -0.314 N ATOM 33 H LIG 1 2.786 0.337 1.572 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 1.012 1.009 -0.984 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 3.490 1.729 0.129 0.00 0.00 +0.105 C BRANCH 35 36 ATOM 36 C LIG 1 4.374 1.069 -0.928 0.00 0.00 +0.034 C BRANCH 36 37 ATOM 37 C LIG 1 5.369 2.040 -1.581 0.00 0.00 +0.086 C BRANCH 37 38 ATOM 38 N LIG 1 6.712 2.167 -1.005 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 7.537 0.956 -1.169 0.00 0.00 +0.112 C ATOM 40 C LIG 1 8.967 1.191 -0.651 0.00 0.00 +0.175 C ATOM 41 O LIG 1 8.962 1.605 0.723 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 8.197 2.810 0.868 0.00 0.00 +0.175 C ATOM 43 C LIG 1 6.748 2.603 0.398 0.00 0.00 +0.112 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 30 31 BRANCH 30 44 ATOM 44 C LIG 1 1.140 -1.895 1.101 0.00 0.00 +0.031 C BRANCH 44 46 ATOM 45 C LIG 1 0.120 -3.547 -0.595 0.00 0.00 +0.007 C ATOM 46 C LIG 1 1.392 -2.888 -0.059 0.00 0.00 -0.015 C ATOM 47 C LIG 1 2.214 -2.305 -1.205 0.00 0.00 +0.007 C ENDBRANCH 44 46 ENDBRANCH 30 44 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 15