REMARK Name = BDB030862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.028 0.002 -2.483 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.454 -0.984 -3.313 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -1.808 -1.200 -3.211 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.617 -0.529 -2.370 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -2.056 0.408 -1.599 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.752 0.690 -1.619 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.544 0.550 0.429 0.00 0.00 +0.052 A ATOM 8 C LIG 1 4.672 0.949 -0.918 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 6.311 1.620 -1.613 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 3.556 0.847 -1.764 0.00 0.00 +0.063 A ATOM 11 C LIG 1 2.325 0.364 -1.319 0.00 0.00 +0.010 A ATOM 12 C LIG 1 1.429 0.384 -2.433 0.00 0.00 +0.026 A ATOM 13 C LIG 1 2.122 0.909 -3.506 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.208 -0.027 0.029 0.00 0.00 +0.012 A ATOM 15 N LIG 1 3.403 1.169 -3.095 0.00 0.00 -0.359 N ATOM 16 H LIG 1 4.136 1.559 -3.673 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.316 0.070 0.885 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 5.804 0.335 2.586 0.00 0.00 +0.404 C ATOM 19 N LIG 1 5.674 0.658 1.268 0.00 0.00 -0.250 N ATOM 20 H LIG 1 6.521 1.023 0.851 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 4.960 -0.127 3.338 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 7.366 0.327 4.330 0.00 0.00 +0.282 C ATOM 23 O LIG 1 7.082 0.616 2.961 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 0.379 -1.774 -4.252 0.00 0.00 +0.421 C ATOM 25 F LIG 1 1.506 -2.291 -3.690 0.00 0.00 -0.166 F ATOM 26 F LIG 1 0.784 -1.061 -5.339 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -0.285 -2.852 -4.764 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -2.817 1.148 -0.715 0.00 0.00 -0.311 N ATOM 29 H LIG 1 -2.177 1.605 -0.074 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.963 0.489 -0.099 0.00 0.00 +0.075 C ATOM 31 C LIG 1 -3.511 -0.603 0.894 0.00 0.00 +0.040 C ATOM 32 C LIG 1 -4.515 -0.883 2.026 0.00 0.00 +0.052 C ATOM 33 C LIG 1 -5.940 -0.517 1.606 0.00 0.00 +0.018 C ATOM 34 C LIG 1 -6.089 0.955 1.208 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -4.822 1.552 0.593 0.00 0.00 +0.022 C BRANCH 32 36 ATOM 36 N LIG 1 -4.147 -0.143 3.236 0.00 0.00 -0.327 NA ATOM 37 H LIG 1 -4.801 -0.365 3.987 0.00 0.00 +0.118 HD ATOM 38 H LIG 1 -3.230 -0.448 3.562 0.00 0.00 +0.118 HD ENDBRANCH 32 36 ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 7