REMARK Name = BDB035290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.809 -1.405 -0.350 0.00 0.00 +0.141 A ATOM 2 N LIG 1 2.177 -1.675 -1.619 0.00 0.00 -0.234 NA ATOM 3 C LIG 1 3.484 -1.745 -1.964 0.00 0.00 +0.047 A ATOM 4 C LIG 1 4.480 -1.529 -1.019 0.00 0.00 +0.032 A ATOM 5 C LIG 1 4.139 -1.228 0.301 0.00 0.00 -0.012 A ATOM 6 C LIG 1 2.778 -1.183 0.629 0.00 0.00 +0.055 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -4.127 -0.825 -0.605 0.00 0.00 +0.031 A ATOM 8 N LIG 1 -2.992 -0.748 -1.383 0.00 0.00 -0.353 N ATOM 9 H LIG 1 -2.949 -0.490 -2.362 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 -1.895 -1.047 -0.621 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -2.329 -1.328 0.651 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -1.360 -1.666 1.642 0.00 0.00 -0.018 A ATOM 13 C LIG 1 -0.056 -1.658 1.281 0.00 0.00 +0.100 A ATOM 14 N LIG 1 0.409 -1.366 -0.019 0.00 0.00 -0.266 N ATOM 15 C LIG 1 -0.515 -1.043 -1.059 0.00 0.00 +0.281 A ATOM 16 O LIG 1 -0.251 -0.723 -2.214 0.00 0.00 -0.265 OA ATOM 17 C LIG 1 -3.732 -1.193 0.673 0.00 0.00 +0.033 A BRANCH 12 18 ATOM 18 C LIG 1 -1.848 -1.974 3.000 0.00 0.00 +0.021 C ATOM 19 C LIG 1 -1.275 -3.138 3.773 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -2.668 -3.221 3.230 0.00 0.00 +0.009 C ENDBRANCH 12 18 BRANCH 7 21 ATOM 21 C LIG 1 -5.485 -0.539 -1.161 0.00 0.00 +0.137 C BRANCH 21 25 ATOM 22 C LIG 1 -5.394 4.378 -0.518 0.00 0.00 +0.009 C ATOM 23 C LIG 1 -6.231 3.102 -0.447 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -5.370 1.855 -0.695 0.00 0.00 +0.088 C ATOM 25 N LIG 1 -6.123 0.603 -0.494 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 -7.546 0.710 -0.845 0.00 0.00 +0.085 C ATOM 27 C LIG 1 -7.837 1.768 -1.906 0.00 0.00 +0.016 C ATOM 28 C LIG 1 -7.397 3.158 -1.447 0.00 0.00 +0.006 C ENDBRANCH 21 25 ENDBRANCH 7 21 ENDBRANCH 1 14 BRANCH 5 29 ATOM 29 C LIG 1 5.175 -0.958 1.315 0.00 0.00 -0.005 A ATOM 30 C LIG 1 6.149 0.058 1.177 0.00 0.00 +0.047 A ATOM 31 C LIG 1 7.159 0.235 2.132 0.00 0.00 +0.052 A ATOM 32 C LIG 1 7.183 -0.580 3.252 0.00 0.00 +0.124 A ATOM 33 F LIG 1 8.139 -0.408 4.174 0.00 0.00 -0.205 F ATOM 34 C LIG 1 6.229 -1.573 3.435 0.00 0.00 +0.039 A ATOM 35 C LIG 1 5.235 -1.763 2.471 0.00 0.00 +0.012 A BRANCH 30 36 ATOM 36 C LIG 1 6.177 0.975 0.017 0.00 0.00 +0.247 C ATOM 37 N LIG 1 5.093 1.798 -0.154 0.00 0.00 -0.295 N ATOM 38 C LIG 1 4.976 2.934 -1.060 0.00 0.00 +0.128 C ATOM 39 C LIG 1 4.364 3.698 0.124 0.00 0.00 +0.126 C ATOM 40 C LIG 1 4.132 2.333 0.798 0.00 0.00 +0.128 C ATOM 41 O LIG 1 7.157 0.971 -0.720 0.00 0.00 -0.270 OA BRANCH 39 42 ATOM 42 C LIG 1 3.172 4.456 -0.163 0.00 0.00 +0.069 C ATOM 43 N LIG 1 2.211 5.070 -0.374 0.00 0.00 -0.196 NA ENDBRANCH 39 42 ENDBRANCH 30 36 ENDBRANCH 5 29 BRANCH 3 44 ATOM 44 C LIG 1 3.838 -2.044 -3.401 0.00 0.00 +0.038 C ATOM 45 C LIG 1 4.492 -3.358 -3.762 0.00 0.00 +0.010 C ATOM 46 C LIG 1 3.072 -3.099 -4.165 0.00 0.00 +0.010 C ENDBRANCH 3 44 TORSDOF 8