REMARK Name = BDB029119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.241 0.371 -2.054 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.503 -0.969 -1.966 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.666 -1.132 -1.245 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.153 -2.482 -1.034 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.340 -3.456 -1.628 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.181 -3.129 -2.319 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -3.731 -4.840 -1.478 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.168 -2.744 -0.394 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.133 0.162 -0.874 0.00 0.00 +0.018 A ATOM 10 N LIG 1 -1.716 -1.929 -2.509 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.219 1.068 -1.389 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.298 0.559 -0.104 0.00 0.00 +0.031 A ATOM 13 C LIG 1 -6.147 1.585 -0.495 0.00 0.00 +0.178 A ATOM 14 O LIG 1 -6.038 2.363 -1.610 0.00 0.00 -0.452 OA ATOM 15 C LIG 1 -7.187 3.219 -1.478 0.00 0.00 +0.467 C ATOM 16 O LIG 1 -7.982 2.933 -0.310 0.00 0.00 -0.449 OA ATOM 17 C LIG 1 -7.264 1.914 0.243 0.00 0.00 +0.209 A ATOM 18 C LIG 1 -7.608 1.243 1.401 0.00 0.00 +0.175 A ATOM 19 C LIG 1 -6.774 0.209 1.829 0.00 0.00 +0.082 A ATOM 20 C LIG 1 -5.616 -0.115 1.086 0.00 0.00 +0.029 A BRANCH 19 21 ATOM 21 C LIG 1 -7.073 -0.573 3.052 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -7.434 -0.062 4.102 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -6.903 -1.929 2.944 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -7.210 -2.487 3.729 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -6.780 -2.386 2.048 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 -8.755 1.578 2.054 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -9.130 2.354 1.600 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 9 12 BRANCH 1 28 ATOM 28 C LIG 1 -1.125 0.960 -2.772 0.00 0.00 +0.219 C BRANCH 28 31 ATOM 29 N LIG 1 0.670 -0.251 -1.660 0.00 0.00 -0.283 N ATOM 30 H LIG 1 0.149 -1.056 -2.018 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 0.139 0.999 -1.936 0.00 0.00 +0.237 C ATOM 32 O LIG 1 0.629 2.075 -1.603 0.00 0.00 -0.274 OA BRANCH 29 39 ATOM 33 C LIG 1 3.739 0.056 0.471 0.00 0.00 +0.126 A ATOM 34 N LIG 1 4.122 -1.229 0.585 0.00 0.00 -0.203 NA ATOM 35 C LIG 1 3.371 -2.163 -0.036 0.00 0.00 +0.235 A ATOM 36 F LIG 1 3.779 -3.436 0.093 0.00 0.00 -0.182 F ATOM 37 C LIG 1 2.235 -1.888 -0.784 0.00 0.00 +0.116 A ATOM 38 CL LIG 1 1.371 -3.176 -1.542 0.00 0.00 -0.077 Cl ATOM 39 C LIG 1 1.833 -0.556 -0.904 0.00 0.00 +0.060 A ATOM 40 C LIG 1 2.601 0.416 -0.258 0.00 0.00 +0.068 A BRANCH 33 45 ATOM 41 N LIG 1 7.454 1.101 1.766 0.00 0.00 -0.299 NA ATOM 42 C LIG 1 6.762 2.139 0.971 0.00 0.00 +0.106 C ATOM 43 C LIG 1 5.504 1.660 0.184 0.00 0.00 +0.086 C ATOM 44 C LIG 1 4.912 2.858 -0.565 0.00 0.00 +0.029 C ATOM 45 N LIG 1 4.482 1.075 1.108 0.00 0.00 -0.310 N ATOM 46 C LIG 1 5.048 0.623 2.405 0.00 0.00 +0.122 C ATOM 47 C LIG 1 6.489 0.088 2.260 0.00 0.00 +0.103 C BRANCH 41 49 ATOM 48 C LIG 1 9.410 -0.442 1.877 0.00 0.00 +0.020 C ATOM 49 C LIG 1 8.557 0.486 1.016 0.00 0.00 +0.081 C ENDBRANCH 41 49 ENDBRANCH 33 45 ENDBRANCH 29 39 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 8