REMARK Name = BDB013933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.723 -0.479 -1.186 0.00 0.00 -0.265 N ATOM 2 C LIG 1 -1.670 -1.910 -1.145 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -0.773 -2.648 -0.348 0.00 0.00 -0.026 A ATOM 4 C LIG 1 -0.820 -4.064 -0.403 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -1.693 -4.742 -1.250 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -2.550 -4.018 -2.057 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.223 -2.088 0.640 0.00 0.00 +0.039 C ATOM 8 C LIG 1 0.725 -0.666 0.445 0.00 0.00 +0.036 C ATOM 9 C LIG 1 0.776 -0.275 -1.028 0.00 0.00 +0.160 C ATOM 10 C LIG 1 -2.540 -2.622 -1.998 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -0.597 0.319 -1.368 0.00 0.00 +0.240 C ATOM 12 O LIG 1 -0.666 1.494 -1.758 0.00 0.00 -0.273 OA ENDROOT BRANCH 9 13 ATOM 13 N LIG 1 1.776 0.771 -1.253 0.00 0.00 -0.303 N ATOM 14 H LIG 1 1.417 1.688 -1.511 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 3.120 0.496 -1.319 0.00 0.00 +0.230 C ATOM 16 O LIG 1 3.577 -0.634 -1.147 0.00 0.00 -0.274 OA BRANCH 15 17 ATOM 17 C LIG 1 4.006 1.720 -1.628 0.00 0.00 +0.138 C ATOM 18 C LIG 1 3.962 2.012 -3.124 0.00 0.00 +0.034 C BRANCH 17 19 ATOM 19 N LIG 1 5.405 1.456 -1.226 0.00 0.00 -0.301 NA ATOM 20 H LIG 1 5.614 0.491 -1.503 0.00 0.00 +0.123 HD BRANCH 19 21 ATOM 21 C LIG 1 5.543 1.640 0.227 0.00 0.00 +0.082 C ATOM 22 C LIG 1 5.913 3.103 0.563 0.00 0.00 +0.101 C ATOM 23 N LIG 1 6.945 2.576 1.502 0.00 0.00 -0.313 NA ATOM 24 H LIG 1 6.577 2.407 2.437 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 6.997 1.345 0.663 0.00 0.00 +0.101 C ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 15 17 ENDBRANCH 9 13 BRANCH 1 26 ATOM 26 C LIG 1 -3.046 0.187 -1.159 0.00 0.00 +0.153 C BRANCH 26 28 ATOM 27 C LIG 1 -4.619 -0.810 0.567 0.00 0.00 +0.125 A ATOM 28 C LIG 1 -3.658 0.176 0.244 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -3.222 1.093 1.258 0.00 0.00 -0.010 A ATOM 30 C LIG 1 -3.714 0.938 2.580 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -3.284 1.793 3.611 0.00 0.00 +0.023 A ATOM 32 C LIG 1 -2.381 2.822 3.353 0.00 0.00 +0.018 A ATOM 33 C LIG 1 -1.907 3.022 2.067 0.00 0.00 +0.016 A ATOM 34 BR LIG 1 -1.803 3.950 4.756 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 -4.645 -0.066 2.867 0.00 0.00 +0.012 A ATOM 36 C LIG 1 -2.327 2.171 1.038 0.00 0.00 +0.010 A ATOM 37 C LIG 1 -5.114 -0.912 1.868 0.00 0.00 +0.046 A BRANCH 27 39 ATOM 38 C LIG 1 -5.505 -2.912 -0.075 0.00 0.00 +0.277 C ATOM 39 O LIG 1 -5.074 -1.604 -0.455 0.00 0.00 -0.495 OA ENDBRANCH 27 39 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 7