REMARK Name = BDB040217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.170 1.517 -1.038 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.834 1.512 -1.163 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.147 0.412 -0.777 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -1.796 -0.711 -0.276 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.196 -0.744 -0.153 0.00 0.00 -0.034 A ATOM 6 C LIG 1 -3.870 0.416 -0.564 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.253 0.471 -0.912 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.182 -0.505 -0.587 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.042 -1.623 -0.127 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.503 0.053 -0.906 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.747 -0.533 -0.752 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.871 0.214 -1.127 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.703 1.527 -1.633 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.429 2.108 -1.784 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.332 1.340 -1.408 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.874 1.674 -1.440 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.254 3.505 -2.314 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.448 3.542 -3.411 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.677 4.335 -1.402 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.418 4.104 -2.685 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.263 -0.359 -0.960 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.935 0.274 0.175 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.310 0.226 0.981 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.271 -0.293 0.421 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.147 -1.693 1.085 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.174 -1.218 2.134 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.742 0.229 1.813 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.268 -0.096 -0.708 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -3.983 -2.056 0.395 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -3.348 -2.732 1.665 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -4.744 -2.818 2.301 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -5.228 -1.752 1.309 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -4.214 -2.982 -0.825 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C LIG 1 -5.018 -4.214 -0.595 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -6.303 -4.419 -1.030 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -7.130 -3.522 -1.790 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -6.651 -5.668 -0.618 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -5.644 -6.213 0.021 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -4.613 -5.306 0.024 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 1 40 ATOM 40 N LIG 1 -3.805 2.679 -1.459 0.00 0.00 -0.329 N ATOM 41 H LIG 1 -3.060 3.302 -1.767 0.00 0.00 +0.147 HD BRANCH 40 42 ATOM 42 C LIG 1 -4.731 3.325 -0.530 0.00 0.00 +0.106 C BRANCH 42 44 ATOM 43 C LIG 1 -3.080 3.918 1.325 0.00 0.00 +0.009 C ATOM 44 C LIG 1 -4.060 4.452 0.279 0.00 0.00 -0.000 C ATOM 45 C LIG 1 -5.132 5.299 0.971 0.00 0.00 +0.009 C ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11