REMARK Name = BDB011481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.287 -1.197 -0.658 0.00 0.00 -0.262 N ATOM 2 C LIG 1 0.853 -1.402 0.674 0.00 0.00 +0.079 A ATOM 3 C LIG 1 0.171 -1.362 1.907 0.00 0.00 +0.143 A ATOM 4 C LIG 1 0.867 -1.505 3.132 0.00 0.00 +0.047 A ATOM 5 C LIG 1 2.229 -1.745 3.184 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.915 -1.855 1.996 0.00 0.00 +0.002 A ATOM 7 O LIG 1 -1.145 -1.167 2.193 0.00 0.00 -0.481 OA ATOM 8 C LIG 1 -2.174 -1.486 1.257 0.00 0.00 +0.141 C ATOM 9 C LIG 1 -3.485 -1.214 2.029 0.00 0.00 +0.078 C ATOM 10 C LIG 1 -4.722 -1.577 1.216 0.00 0.00 +0.164 C ATOM 11 O LIG 1 -4.413 -2.464 0.140 0.00 0.00 -0.379 OA ATOM 12 C LIG 1 -3.557 -3.526 0.531 0.00 0.00 +0.164 C ATOM 13 C LIG 1 -2.183 -3.003 0.944 0.00 0.00 +0.078 C ATOM 14 C LIG 1 -2.049 -0.536 0.060 0.00 0.00 +0.204 C ATOM 15 C LIG 1 2.234 -1.693 0.781 0.00 0.00 +0.027 A ATOM 16 C LIG 1 -1.069 -1.066 -0.966 0.00 0.00 +0.244 C ATOM 17 O LIG 1 -1.503 -1.332 -2.096 0.00 0.00 -0.273 OA ENDROOT BRANCH 14 18 ATOM 18 N LIG 1 -1.625 0.828 0.426 0.00 0.00 -0.300 N ATOM 19 H LIG 1 -0.646 0.959 0.653 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -2.510 1.844 0.691 0.00 0.00 +0.230 C ATOM 21 O LIG 1 -3.724 1.731 0.536 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 -1.851 3.145 1.201 0.00 0.00 +0.135 C ATOM 23 C LIG 1 -1.285 2.949 2.602 0.00 0.00 +0.033 C BRANCH 22 24 ATOM 24 N LIG 1 -2.843 4.237 1.219 0.00 0.00 -0.320 NA ATOM 25 H LIG 1 -3.236 4.316 0.278 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -3.641 3.920 1.776 0.00 0.00 +0.119 HD ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 14 18 BRANCH 1 27 ATOM 27 C LIG 1 1.166 -1.296 -1.864 0.00 0.00 +0.153 C BRANCH 27 29 ATOM 28 C LIG 1 3.538 -0.442 -2.209 0.00 0.00 +0.125 A ATOM 29 C LIG 1 2.159 -0.141 -2.067 0.00 0.00 +0.020 A ATOM 30 C LIG 1 1.736 1.226 -2.161 0.00 0.00 -0.010 A ATOM 31 C LIG 1 2.719 2.249 -2.193 0.00 0.00 -0.016 A ATOM 32 C LIG 1 2.348 3.604 -2.226 0.00 0.00 +0.023 A ATOM 33 C LIG 1 1.008 3.971 -2.277 0.00 0.00 +0.018 A ATOM 34 C LIG 1 0.025 2.996 -2.317 0.00 0.00 +0.016 A ATOM 35 BR LIG 1 0.527 5.796 -2.328 0.00 0.00 -0.050 Br ATOM 36 C LIG 1 4.074 1.914 -2.217 0.00 0.00 +0.012 A ATOM 37 C LIG 1 0.390 1.647 -2.267 0.00 0.00 +0.010 A ATOM 38 C LIG 1 4.480 0.584 -2.257 0.00 0.00 +0.046 A BRANCH 28 40 ATOM 39 C LIG 1 5.199 -2.106 -2.658 0.00 0.00 +0.277 C ATOM 40 O LIG 1 3.869 -1.773 -2.276 0.00 0.00 -0.495 OA ENDBRANCH 28 40 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 6