REMARK Name = BDB011541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.359 -1.608 1.874 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -1.967 -1.214 2.325 0.00 0.00 +0.244 C ATOM 3 O LIG 1 -1.861 -0.388 3.241 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.842 -1.792 1.731 0.00 0.00 -0.262 N ATOM 5 C LIG 1 -0.823 -2.882 0.774 0.00 0.00 +0.079 A ATOM 6 C LIG 1 -1.869 -3.789 0.510 0.00 0.00 +0.142 A ATOM 7 C LIG 1 -1.713 -4.805 -0.461 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -0.538 -4.961 -1.181 0.00 0.00 +0.004 A ATOM 9 C LIG 1 0.504 -4.090 -0.942 0.00 0.00 +0.002 A ATOM 10 O LIG 1 -3.123 -3.877 1.040 0.00 0.00 -0.488 OA ATOM 11 C LIG 1 0.357 -3.077 0.013 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -3.479 -3.090 2.159 0.00 0.00 +0.261 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -4.127 0.009 0.152 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -3.643 -1.234 0.490 0.00 0.00 -0.300 N ATOM 15 H LIG 1 -3.330 -1.862 -0.239 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -4.475 0.826 1.001 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -4.266 0.254 -1.375 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -2.943 0.054 -2.116 0.00 0.00 +0.034 C BRANCH 17 19 ATOM 19 N LIG 1 -4.905 1.565 -1.643 0.00 0.00 -0.306 NA ATOM 20 H LIG 1 -5.662 1.669 -0.960 0.00 0.00 +0.123 HD BRANCH 19 22 ATOM 21 C LIG 1 -4.806 4.005 -1.601 0.00 0.00 +0.020 C ATOM 22 C LIG 1 -4.008 2.713 -1.486 0.00 0.00 +0.078 C ENDBRANCH 19 22 ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 23 ATOM 23 C LIG 1 0.447 -1.276 2.244 0.00 0.00 +0.149 C BRANCH 23 24 ATOM 24 C LIG 1 1.079 -0.158 1.430 0.00 0.00 -0.018 A ATOM 25 C LIG 1 2.469 -0.126 1.137 0.00 0.00 +0.025 A ATOM 26 C LIG 1 3.556 -0.997 1.366 0.00 0.00 +0.143 A ATOM 27 N LIG 1 4.688 -0.573 0.811 0.00 0.00 -0.174 NA ATOM 28 N LIG 1 4.394 0.672 0.354 0.00 0.00 -0.231 N ATOM 29 C LIG 1 3.027 0.935 0.420 0.00 0.00 +0.076 A ATOM 30 C LIG 1 2.227 1.961 -0.110 0.00 0.00 +0.043 A ATOM 31 C LIG 1 0.868 1.946 0.199 0.00 0.00 +0.020 A ATOM 32 BR LIG 1 -0.231 3.345 -0.446 0.00 0.00 -0.050 Br ATOM 33 C LIG 1 0.305 0.928 0.966 0.00 0.00 +0.021 A BRANCH 28 34 ATOM 34 C LIG 1 5.445 1.476 -0.169 0.00 0.00 +0.083 A ATOM 35 C LIG 1 5.533 2.862 0.043 0.00 0.00 +0.077 A ATOM 36 C LIG 1 6.585 3.580 -0.553 0.00 0.00 +0.021 A ATOM 37 C LIG 1 7.554 2.929 -1.318 0.00 0.00 +0.001 A ATOM 38 C LIG 1 7.498 1.549 -1.478 0.00 0.00 +0.002 A ATOM 39 C LIG 1 6.457 0.822 -0.898 0.00 0.00 +0.029 A BRANCH 35 40 ATOM 40 C LIG 1 4.689 3.582 0.954 0.00 0.00 +0.101 C ATOM 41 N LIG 1 4.025 4.186 1.689 0.00 0.00 -0.191 NA ENDBRANCH 35 40 ENDBRANCH 28 34 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 8