REMARK Name = BDB029176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.054 1.914 -0.237 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.815 1.228 -1.143 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.850 0.623 -0.464 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.797 -0.164 -1.230 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -5.491 -0.212 -2.596 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -4.396 0.451 -3.132 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -6.371 -0.977 -3.455 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.778 -0.716 -0.737 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.697 0.928 0.920 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -3.538 1.168 -2.467 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.575 1.736 1.022 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.484 0.524 2.074 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -6.881 0.542 2.011 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.654 0.092 3.092 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -7.025 -0.311 4.279 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.628 -0.312 4.351 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -4.800 -0.815 5.782 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.862 0.094 3.253 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -9.133 0.034 2.981 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -9.833 0.019 3.990 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -9.678 -0.064 1.729 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -9.126 -0.375 0.939 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -10.671 -0.258 1.691 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.744 -0.714 5.378 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -8.696 -0.519 5.219 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.888 2.717 -0.560 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.572 0.931 -1.565 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -1.418 0.815 -2.128 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.614 1.895 -0.571 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.278 2.132 0.241 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 2.729 -0.862 -1.524 0.00 0.00 +0.123 A ATOM 32 N LIG 1 2.498 -1.829 -2.440 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 1.298 -1.863 -3.063 0.00 0.00 +0.134 A ATOM 34 C LIG 1 0.272 -0.972 -2.814 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -1.201 -1.121 -3.693 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 0.477 0.015 -1.846 0.00 0.00 +0.057 A ATOM 37 C LIG 1 1.717 0.049 -1.200 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 N LIG 1 6.973 -0.507 -0.787 0.00 0.00 -0.297 NA ATOM 39 C LIG 1 6.037 0.593 -1.105 0.00 0.00 +0.106 C ATOM 40 C LIG 1 4.579 0.488 -0.563 0.00 0.00 +0.086 C ATOM 41 C LIG 1 4.515 0.712 0.951 0.00 0.00 +0.029 C ATOM 42 N LIG 1 3.974 -0.826 -0.892 0.00 0.00 -0.310 N ATOM 43 C LIG 1 4.913 -1.884 -1.315 0.00 0.00 +0.122 C ATOM 44 C LIG 1 6.248 -1.775 -0.545 0.00 0.00 +0.103 C BRANCH 38 45 ATOM 45 C LIG 1 7.896 -0.162 0.305 0.00 0.00 +0.112 C BRANCH 45 46 ATOM 46 C LIG 1 9.014 -1.198 0.533 0.00 0.00 +0.174 C BRANCH 46 48 ATOM 47 C LIG 1 10.961 0.053 1.072 0.00 0.00 +0.194 C ATOM 48 O LIG 1 9.912 -0.772 1.563 0.00 0.00 -0.382 OA ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 10