REMARK Name = BDB032114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.384 0.848 1.115 0.00 0.00 +0.069 A ATOM 2 C LIG 1 -0.279 0.041 2.047 0.00 0.00 +0.146 A ATOM 3 F LIG 1 0.345 -0.285 3.191 0.00 0.00 -0.203 F ATOM 4 C LIG 1 -1.572 -0.433 1.828 0.00 0.00 +0.063 A ATOM 5 C LIG 1 -2.236 -0.102 0.650 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -1.582 0.705 -0.291 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -0.281 1.178 -0.062 0.00 0.00 +0.028 A ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 2.535 2.076 0.703 0.00 0.00 +0.222 C ATOM 9 N LIG 1 1.692 1.267 1.444 0.00 0.00 -0.283 N ATOM 10 H LIG 1 2.027 0.920 2.338 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 2.266 2.572 -0.385 0.00 0.00 -0.275 OA BRANCH 8 14 ATOM 12 C LIG 1 5.275 0.627 0.013 0.00 0.00 +0.088 C ATOM 13 C LIG 1 4.702 0.987 1.401 0.00 0.00 +0.037 C ATOM 14 C LIG 1 3.892 2.288 1.385 0.00 0.00 +0.091 C ATOM 15 C LIG 1 4.702 3.451 0.767 0.00 0.00 +0.093 C ATOM 16 N LIG 1 5.888 3.044 -0.009 0.00 0.00 -0.314 NA ATOM 17 H LIG 1 6.638 2.790 0.632 0.00 0.00 +0.122 HD ATOM 18 C LIG 1 5.548 1.885 -0.844 0.00 0.00 +0.103 C BRANCH 12 20 ATOM 19 C LIG 1 6.445 -1.482 0.565 0.00 0.00 +0.237 C ATOM 20 N LIG 1 6.492 -0.167 0.174 0.00 0.00 -0.308 N ATOM 21 H LIG 1 7.385 0.296 0.069 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.412 -2.096 0.792 0.00 0.00 -0.271 OA BRANCH 19 24 ATOM 23 C LIG 1 7.925 -3.359 1.113 0.00 0.00 +0.013 C ATOM 24 C LIG 1 7.793 -2.092 0.700 0.00 0.00 +0.059 C ENDBRANCH 19 24 ENDBRANCH 12 20 ENDBRANCH 8 14 ENDBRANCH 1 9 BRANCH 5 25 ATOM 25 N LIG 1 -3.537 -0.529 0.336 0.00 0.00 -0.280 N ATOM 26 H LIG 1 -3.929 -0.238 -0.554 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 -4.384 -1.316 1.094 0.00 0.00 +0.267 C ATOM 28 O LIG 1 -4.157 -1.789 2.201 0.00 0.00 -0.268 OA BRANCH 27 29 ATOM 29 C LIG 1 -5.705 -1.572 0.425 0.00 0.00 +0.126 A ATOM 30 N LIG 1 -5.879 -1.005 -0.806 0.00 0.00 -0.241 NA ATOM 31 C LIG 1 -7.071 -1.235 -1.409 0.00 0.00 +0.089 A ATOM 32 C LIG 1 -8.081 -2.001 -0.835 0.00 0.00 +0.030 A ATOM 33 C LIG 1 -7.870 -2.564 0.421 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -6.661 -2.349 1.068 0.00 0.00 +0.033 A BRANCH 31 35 ATOM 35 C LIG 1 -7.216 -0.615 -2.717 0.00 0.00 +0.084 A ATOM 36 N LIG 1 -6.216 0.128 -3.289 0.00 0.00 -0.275 N ATOM 37 H LIG 1 -5.304 0.324 -2.892 0.00 0.00 +0.189 HD ATOM 38 N LIG 1 -6.519 0.628 -4.498 0.00 0.00 -0.182 NA ATOM 39 C LIG 1 -7.759 0.190 -4.713 0.00 0.00 +0.135 A ATOM 40 C LIG 1 -8.243 -0.586 -3.643 0.00 0.00 +0.050 A ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 5 25 TORSDOF 7