REMARK Name = BDB040213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.030 0.831 -1.363 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.224 0.111 -0.473 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.510 -0.532 0.519 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.156 0.222 -0.962 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.313 -0.301 -0.413 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.525 -0.057 -1.076 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.530 0.716 -2.261 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.341 1.240 -2.808 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.155 0.975 -2.129 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.244 1.391 -2.454 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.560 0.768 -0.011 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -3.161 0.601 -0.141 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -2.435 1.027 -1.265 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -3.142 1.660 -2.293 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.524 1.834 -2.208 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -5.218 1.388 -1.086 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -5.355 0.248 1.296 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -6.564 1.119 1.789 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -6.082 0.917 3.238 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -6.666 -0.099 3.913 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -6.156 2.005 4.037 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -4.685 0.605 2.669 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -5.646 -1.268 1.171 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 -4.749 -2.857 -1.359 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -6.050 -2.292 -1.123 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -6.479 -1.599 -0.020 0.00 0.00 +0.134 A ATOM 27 N LIG 1 -7.741 -1.266 -0.204 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 -8.135 -1.729 -1.436 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -7.109 -2.344 -1.975 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 2.345 2.060 -4.069 0.00 0.00 +0.418 C ATOM 31 F LIG 1 3.574 2.196 -4.635 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.543 1.524 -5.031 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.880 3.323 -3.863 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 4.820 -0.587 -0.497 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 5.231 0.232 0.637 0.00 0.00 -0.307 NA ATOM 36 H LIG 1 5.333 1.200 0.337 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 6.451 -0.207 1.322 0.00 0.00 +0.017 C ATOM 38 C LIG 1 6.371 -1.638 1.877 0.00 0.00 +0.022 C ATOM 39 C LIG 1 7.390 -1.678 3.013 0.00 0.00 +0.002 C ATOM 40 C LIG 1 7.507 -0.241 3.522 0.00 0.00 +0.002 C ATOM 41 C LIG 1 6.600 0.601 2.625 0.00 0.00 +0.022 C ATOM 42 C LIG 1 7.688 -0.007 0.425 0.00 0.00 +0.027 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8