REMARK Name = BDB040225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.061 -1.751 1.025 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.543 -0.493 0.643 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.041 0.534 0.351 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.009 -0.580 0.642 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.934 0.403 0.340 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.294 0.079 0.432 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.675 -1.234 0.804 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.720 -2.225 1.103 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.378 -1.866 1.016 0.00 0.00 -0.006 A ATOM 10 C LIG 1 1.153 -2.684 1.269 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.713 -1.533 1.175 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -2.346 -1.204 1.011 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -1.302 -2.126 1.186 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.649 -3.437 1.533 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.985 -3.807 1.690 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.998 -2.868 1.508 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.884 -0.424 0.964 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -6.090 -0.520 1.968 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -5.984 0.993 2.234 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -6.872 1.784 1.592 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -6.025 1.357 3.536 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -4.577 0.968 1.614 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -5.205 -0.394 -0.551 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 -5.641 2.582 -1.550 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -6.631 1.552 -1.400 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -6.476 0.262 -0.964 0.00 0.00 +0.134 A ATOM 27 N LIG 1 -7.652 -0.334 -1.006 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 -8.585 0.575 -1.438 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -7.960 1.705 -1.661 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 4.124 -3.619 1.501 0.00 0.00 +0.418 C ATOM 31 F LIG 1 3.631 -4.560 0.650 0.00 0.00 -0.166 F ATOM 32 F LIG 1 5.470 -3.811 1.539 0.00 0.00 -0.166 F ATOM 33 F LIG 1 3.659 -3.956 2.735 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 5.345 1.114 0.098 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 5.632 1.105 -1.333 0.00 0.00 -0.307 NA ATOM 36 H LIG 1 5.889 0.163 -1.620 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 6.594 2.084 -1.662 0.00 0.00 +0.020 C ATOM 38 C LIG 1 6.466 3.598 -1.537 0.00 0.00 +0.025 C ATOM 39 C LIG 1 7.882 3.366 -2.218 0.00 0.00 -0.006 C ATOM 40 C LIG 1 7.115 2.290 -3.090 0.00 0.00 +0.025 C ATOM 41 C LIG 1 8.035 2.181 -1.171 0.00 0.00 +0.025 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8