REMARK Name = BDB040299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.072 -1.714 0.637 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.330 -0.546 0.428 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.654 0.552 0.014 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.054 -0.843 0.820 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.157 -0.010 0.786 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.387 -0.534 1.204 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.461 -1.879 1.642 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.327 -2.713 1.674 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.120 -2.163 1.251 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.235 -2.786 1.162 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.641 -1.012 -0.417 0.00 0.00 -0.039 A ATOM 12 C LIG 1 3.259 -0.869 -0.141 0.00 0.00 +0.027 A ATOM 13 C LIG 1 2.460 -1.898 0.385 0.00 0.00 +0.037 A ATOM 14 C LIG 1 3.079 -3.122 0.656 0.00 0.00 +0.023 A ATOM 15 C LIG 1 4.441 -3.301 0.416 0.00 0.00 +0.002 A ATOM 16 C LIG 1 5.205 -2.261 -0.110 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.510 0.213 -1.032 0.00 0.00 +0.013 C ATOM 18 C LIG 1 4.833 0.972 -2.236 0.00 0.00 +0.087 C ATOM 19 C LIG 1 5.638 0.079 -3.200 0.00 0.00 +0.251 C ATOM 20 F LIG 1 5.004 -1.030 -3.640 0.00 0.00 -0.206 F ATOM 21 F LIG 1 6.129 0.705 -4.293 0.00 0.00 -0.206 F ATOM 22 C LIG 1 6.647 -0.137 -2.057 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 5.946 1.179 0.094 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 8.633 2.717 0.458 0.00 0.00 +0.151 C ATOM 25 N LIG 1 8.322 1.414 0.980 0.00 0.00 -0.320 N ATOM 26 C LIG 1 7.150 0.710 0.845 0.00 0.00 +0.134 A ATOM 27 N LIG 1 7.283 -0.433 1.487 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 8.546 -0.487 2.025 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 9.156 0.631 1.715 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 -2.407 -4.143 2.134 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -1.551 -4.399 3.162 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.640 -4.517 2.569 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -2.071 -5.020 1.149 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 -4.636 0.325 1.181 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 -5.649 -0.170 0.239 0.00 0.00 -0.295 NA ATOM 36 C LIG 1 -6.939 0.539 0.410 0.00 0.00 +0.103 C ATOM 37 C LIG 1 -7.177 1.691 -0.604 0.00 0.00 +0.071 C ATOM 38 N LIG 1 -7.166 1.239 -2.006 0.00 0.00 -0.311 NA ATOM 39 H LIG 1 -6.820 2.002 -2.586 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 -6.329 0.043 -2.187 0.00 0.00 +0.096 C ATOM 41 C LIG 1 -5.180 -0.082 -1.163 0.00 0.00 +0.100 C BRANCH 37 42 ATOM 42 C LIG 1 -8.515 2.344 -0.385 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -8.684 3.422 0.657 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -8.749 3.776 -0.802 0.00 0.00 +0.005 C ENDBRANCH 37 42 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8