REMARK Name = BDB037687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.623 -3.071 -0.914 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.258 -2.783 -1.038 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.720 -1.510 -1.049 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.631 -1.677 -1.436 0.00 0.00 +0.087 A ATOM 5 N LIG 1 0.900 -2.970 -1.671 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -1.526 -0.290 -0.787 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -3.007 -0.572 -1.095 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.153 -3.634 -1.116 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.488 -1.988 -0.678 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.643 -2.148 -0.264 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.212 0.138 0.641 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.460 -0.675 1.762 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.163 -0.223 3.051 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.627 1.045 3.230 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.350 1.478 4.466 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.384 1.874 2.144 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.676 1.424 0.856 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.067 -4.928 -0.569 0.00 0.00 +0.067 A ATOM 19 C LIG 1 1.096 -5.726 -1.090 0.00 0.00 +0.028 A ATOM 20 C LIG 1 1.349 -6.986 -0.543 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.597 -7.442 0.537 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.402 -6.636 1.083 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.662 -5.376 0.541 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.941 0.425 -0.566 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.618 0.087 0.109 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.920 1.736 -0.973 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.083 2.172 -1.756 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.952 2.638 -0.392 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -4.662 4.008 -0.312 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -5.594 4.910 0.226 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -6.834 4.420 0.663 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.133 3.060 0.572 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.196 2.169 0.044 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -5.281 6.384 0.293 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -5.651 7.042 -0.840 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -5.915 7.019 1.319 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -3.954 6.643 0.461 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -4.097 -4.452 -2.357 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -3.244 -4.384 -1.094 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 1.691 -0.628 -1.618 0.00 0.00 +0.173 C BRANCH 40 41 ATOM 41 N LIG 1 2.649 -0.597 -0.469 0.00 0.00 -0.264 N BRANCH 41 42 ATOM 42 C LIG 1 2.385 -1.080 0.756 0.00 0.00 +0.169 C ATOM 43 N LIG 1 2.170 -1.474 1.823 0.00 0.00 -0.174 NA ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 3.886 0.185 -0.759 0.00 0.00 +0.118 C BRANCH 44 45 ATOM 45 C LIG 1 3.682 1.655 -0.386 0.00 0.00 +0.035 C BRANCH 45 46 ATOM 46 C LIG 1 4.910 2.515 -0.709 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 N LIG 1 6.135 2.088 -0.018 0.00 0.00 -0.298 NA ATOM 48 C LIG 1 6.019 2.218 1.455 0.00 0.00 +0.112 C ATOM 49 C LIG 1 7.393 2.343 2.135 0.00 0.00 +0.175 C ATOM 50 O LIG 1 8.103 3.524 1.739 0.00 0.00 -0.377 OA ATOM 51 C LIG 1 7.768 3.963 0.415 0.00 0.00 +0.175 C ATOM 52 C LIG 1 7.329 2.816 -0.507 0.00 0.00 +0.112 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 13