REMARK Name = BDB029014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.230 -0.837 -5.013 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -3.563 -0.941 -3.541 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -4.740 -0.324 -3.097 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -5.605 0.400 -4.015 0.00 0.00 +0.153 C ATOM 5 C LIG 1 -5.156 -0.396 -1.755 0.00 0.00 +0.264 A ATOM 6 O LIG 1 -6.205 0.079 -1.332 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -4.234 -1.118 -0.907 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -4.202 -1.427 0.479 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -3.065 -2.191 0.687 0.00 0.00 +0.097 A ATOM 10 N LIG 1 -2.417 -2.333 -0.516 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -3.117 -1.671 -1.487 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -2.734 -1.601 -2.780 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -5.105 -1.052 1.552 0.00 0.00 -0.012 A ATOM 14 C LIG 1 -5.433 0.297 1.758 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -6.301 0.688 2.795 0.00 0.00 +0.081 A ATOM 16 C LIG 1 -6.841 -0.300 3.624 0.00 0.00 +0.164 A ATOM 17 C LIG 1 -6.509 -1.640 3.411 0.00 0.00 +0.166 A ATOM 18 F LIG 1 -7.036 -2.574 4.218 0.00 0.00 -0.202 F ATOM 19 C LIG 1 -5.649 -2.025 2.392 0.00 0.00 +0.050 A BRANCH 15 20 ATOM 20 C LIG 1 -6.574 2.149 2.937 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -6.019 2.982 2.231 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.464 2.540 3.893 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -7.901 1.863 4.510 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.642 3.525 4.018 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -7.695 -0.003 4.658 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -7.934 -0.852 5.081 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 8 13 BRANCH 10 27 ATOM 27 C LIG 1 -1.194 -3.085 -0.734 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 0.045 -2.229 -0.567 0.00 0.00 +0.237 C ATOM 29 N LIG 1 0.134 -1.182 -1.470 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -0.639 -1.078 -2.131 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 0.884 -2.519 0.284 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 1.155 -0.199 -1.569 0.00 0.00 +0.057 A ATOM 33 C LIG 1 1.050 0.784 -2.553 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 -0.271 0.854 -3.656 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 2.048 1.736 -2.633 0.00 0.00 +0.134 A ATOM 36 N LIG 1 3.127 1.772 -1.819 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 3.252 0.825 -0.864 0.00 0.00 +0.123 A ATOM 38 C LIG 1 2.267 -0.159 -0.720 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 4.357 0.880 -0.035 0.00 0.00 -0.312 N ATOM 40 C LIG 1 4.861 -0.302 0.670 0.00 0.00 +0.128 C ATOM 41 C LIG 1 6.415 -0.310 0.821 0.00 0.00 +0.030 C ATOM 42 C LIG 1 6.796 -1.412 1.828 0.00 0.00 +0.029 C ATOM 43 C LIG 1 7.077 -0.661 -0.530 0.00 0.00 +0.029 C ATOM 44 N LIG 1 7.006 0.941 1.348 0.00 0.00 -0.303 NA ATOM 45 H LIG 1 7.957 1.041 0.999 0.00 0.00 +0.123 HD ATOM 46 C LIG 1 6.215 2.163 1.073 0.00 0.00 +0.030 C ATOM 47 C LIG 1 7.205 3.309 0.779 0.00 0.00 +0.029 C ATOM 48 C LIG 1 5.456 2.519 2.368 0.00 0.00 +0.029 C ATOM 49 C LIG 1 5.219 2.061 -0.124 0.00 0.00 +0.128 C ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 7