REMARK Name = BDB043049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.407 -0.417 0.105 0.00 0.00 +0.124 A ATOM 2 N LIG 1 -1.810 -1.165 -0.889 0.00 0.00 -0.213 NA ATOM 3 C LIG 1 -0.959 -1.331 -1.943 0.00 0.00 +0.163 A ATOM 4 N LIG 1 0.309 -0.732 -1.996 0.00 0.00 -0.200 N ATOM 5 N LIG 1 0.957 -1.058 -3.166 0.00 0.00 -0.171 NA ATOM 6 C LIG 1 0.098 -1.835 -3.823 0.00 0.00 +0.141 A ATOM 7 C LIG 1 0.768 0.080 -0.921 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -1.083 -2.042 -3.111 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -0.062 0.249 0.125 0.00 0.00 +0.087 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -2.303 -2.872 -3.553 0.00 0.00 +0.024 C ATOM 11 C LIG 1 -2.731 -4.046 -2.710 0.00 0.00 +0.009 C ATOM 12 C LIG 1 -2.105 -4.280 -4.053 0.00 0.00 +0.009 C ENDBRANCH 8 10 BRANCH 1 13 ATOM 13 N LIG 1 -2.238 -0.213 1.188 0.00 0.00 -0.329 N ATOM 14 H LIG 1 -1.803 0.145 2.030 0.00 0.00 +0.147 HD BRANCH 13 15 ATOM 15 C LIG 1 -3.426 -1.023 1.415 0.00 0.00 +0.109 C BRANCH 15 17 ATOM 16 C LIG 1 -5.503 -1.308 2.826 0.00 0.00 +0.133 C ATOM 17 C LIG 1 -4.331 -0.368 2.471 0.00 0.00 +0.037 C ATOM 18 C LIG 1 -4.835 1.004 1.973 0.00 0.00 +0.023 C ATOM 19 C LIG 1 -6.108 1.435 2.694 0.00 0.00 +0.081 C ATOM 20 N LIG 1 -7.217 0.506 2.495 0.00 0.00 -0.314 NA ATOM 21 H LIG 1 -7.866 0.536 3.280 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 -6.820 -0.868 2.167 0.00 0.00 +0.112 C BRANCH 16 23 ATOM 23 O LIG 1 -5.668 -1.327 4.252 0.00 0.00 -0.390 OA ATOM 24 H LIG 1 -6.204 -0.550 4.487 0.00 0.00 +0.210 HD ENDBRANCH 16 23 ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 7 25 ATOM 25 N LIG 1 2.025 0.690 -0.943 0.00 0.00 -0.323 N ATOM 26 H LIG 1 2.367 1.012 -0.038 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 3.135 0.361 -1.830 0.00 0.00 +0.160 C BRANCH 27 28 ATOM 28 C LIG 1 4.432 1.017 -1.438 0.00 0.00 +0.077 A ATOM 29 N LIG 1 4.736 1.230 -0.102 0.00 0.00 -0.231 NA ATOM 30 C LIG 1 5.909 1.825 -0.101 0.00 0.00 +0.138 A ATOM 31 N LIG 1 6.389 2.007 -1.393 0.00 0.00 -0.306 N ATOM 32 C LIG 1 7.611 2.608 -1.679 0.00 0.00 +0.093 A ATOM 33 C LIG 1 8.379 3.044 -0.666 0.00 0.00 +0.030 A ATOM 34 C LIG 1 7.911 2.885 0.718 0.00 0.00 +0.060 A ATOM 35 C LIG 1 6.721 2.292 0.970 0.00 0.00 +0.059 A ATOM 36 C LIG 1 5.445 1.496 -2.245 0.00 0.00 +0.117 A BRANCH 34 37 ATOM 37 C LIG 1 8.805 3.404 1.809 0.00 0.00 +0.418 C ATOM 38 F LIG 1 10.027 2.812 1.780 0.00 0.00 -0.166 F ATOM 39 F LIG 1 9.013 4.741 1.693 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.299 3.192 3.051 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 7 25 TORSDOF 9