REMARK Name = BDB011028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.808 -0.439 2.163 0.00 0.00 -0.178 N ATOM 2 C LIG 1 -0.024 -0.877 1.092 0.00 0.00 +0.281 A ATOM 3 O LIG 1 -0.422 -1.300 0.009 0.00 0.00 -0.265 OA ATOM 4 C LIG 1 1.443 -0.850 1.293 0.00 0.00 +0.051 A ATOM 5 C LIG 1 1.973 -0.467 2.518 0.00 0.00 +0.019 A ATOM 6 C LIG 1 3.362 -0.439 2.729 0.00 0.00 +0.064 A ATOM 7 C LIG 1 4.207 -0.807 1.667 0.00 0.00 +0.018 A ATOM 8 C LIG 1 3.689 -1.187 0.418 0.00 0.00 -0.032 A ATOM 9 C LIG 1 1.012 -0.103 3.555 0.00 0.00 +0.142 A ATOM 10 C LIG 1 2.300 -1.213 0.244 0.00 0.00 +0.019 A ATOM 11 N LIG 1 -0.269 -0.088 3.389 0.00 0.00 -0.170 NA ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -4.400 -0.375 0.932 0.00 0.00 -0.029 A ATOM 13 C LIG 1 -2.987 -0.467 0.953 0.00 0.00 +0.053 A ATOM 14 C LIG 1 -2.247 -0.349 2.132 0.00 0.00 +0.158 A ATOM 15 N LIG 1 -2.889 -0.117 3.307 0.00 0.00 -0.236 NA ATOM 16 C LIG 1 -4.231 -0.039 3.309 0.00 0.00 +0.113 A ATOM 17 C LIG 1 -5.010 -0.162 2.174 0.00 0.00 +0.024 A BRANCH 12 18 ATOM 18 C LIG 1 -5.214 -0.505 -0.455 0.00 0.00 +0.056 C ATOM 19 C LIG 1 -5.066 -1.887 -1.201 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -6.379 -2.332 -0.514 0.00 0.00 -0.012 C ATOM 21 C LIG 1 -7.303 -3.216 -1.326 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.751 -0.833 -0.434 0.00 0.00 +0.022 C BRANCH 18 24 ATOM 23 N LIG 1 -5.291 2.041 -1.233 0.00 0.00 -0.292 N ATOM 24 C LIG 1 -4.877 0.728 -1.392 0.00 0.00 +0.148 A ATOM 25 N LIG 1 -4.111 0.620 -2.458 0.00 0.00 -0.133 NA ATOM 26 N LIG 1 -4.010 1.856 -3.033 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 -4.707 2.689 -2.299 0.00 0.00 +0.229 A BRANCH 23 29 ATOM 28 C LIG 1 -6.489 3.858 -0.111 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -6.106 2.580 -0.235 0.00 0.00 +0.086 C ENDBRANCH 23 29 ENDBRANCH 18 24 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 6 30 ATOM 30 C LIG 1 3.957 -0.025 4.048 0.00 0.00 +0.418 C ATOM 31 F LIG 1 3.605 1.242 4.399 0.00 0.00 -0.166 F ATOM 32 F LIG 1 5.317 -0.053 4.074 0.00 0.00 -0.166 F ATOM 33 F LIG 1 3.550 -0.826 5.071 0.00 0.00 -0.166 F ENDBRANCH 6 30 BRANCH 8 34 ATOM 34 C LIG 1 4.616 -1.578 -0.716 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 5.638 -0.558 -0.987 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 5.088 0.646 -1.618 0.00 0.00 +0.088 C ATOM 37 C LIG 1 6.134 1.781 -1.585 0.00 0.00 +0.000 C ATOM 38 C LIG 1 6.079 2.558 -0.266 0.00 0.00 +0.009 C ATOM 39 C LIG 1 7.565 1.262 -1.829 0.00 0.00 +0.006 C ATOM 40 C LIG 1 7.542 -0.070 -2.567 0.00 0.00 +0.016 C ATOM 41 C LIG 1 6.734 -1.123 -1.795 0.00 0.00 +0.085 C ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 7