REMARK Name = BDB046376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.835 -1.374 0.511 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 1.205 -1.887 1.803 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 1.892 -1.265 2.124 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.412 -0.510 0.753 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 -1.097 0.068 -0.499 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 -2.027 1.214 -0.086 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -3.053 0.880 0.765 0.00 0.00 -0.315 N ATOM 8 H LIG 1 -3.118 -0.066 1.117 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -1.851 2.356 -0.504 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.017 1.855 1.240 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 -5.395 1.790 0.526 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.231 2.030 -0.986 0.00 0.00 +0.014 C ATOM 13 C LIG 1 -6.030 0.404 0.747 0.00 0.00 +0.014 C BRANCH 11 14 ATOM 14 C LIG 1 -6.270 2.906 1.167 0.00 0.00 +0.153 C BRANCH 14 15 ATOM 15 N LIG 1 -7.625 3.014 0.672 0.00 0.00 -0.251 N ATOM 16 N LIG 1 -7.903 3.785 -0.391 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 -9.204 3.693 -0.622 0.00 0.00 -0.133 NA ATOM 18 C LIG 1 -9.754 2.868 0.329 0.00 0.00 +0.097 A ATOM 19 C LIG 1 -8.756 2.458 1.191 0.00 0.00 +0.134 A BRANCH 18 20 ATOM 20 C LIG 1 -11.213 2.555 0.328 0.00 0.00 +0.143 C BRANCH 20 21 ATOM 21 N LIG 1 -11.577 1.403 -0.509 0.00 0.00 -0.292 NA ATOM 22 C LIG 1 -11.104 0.108 0.003 0.00 0.00 +0.113 C ATOM 23 C LIG 1 -11.178 -0.977 -1.084 0.00 0.00 +0.175 C ATOM 24 O LIG 1 -10.315 -0.707 -2.197 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 -10.099 0.696 -2.421 0.00 0.00 +0.175 C ATOM 26 C LIG 1 -11.269 1.573 -1.943 0.00 0.00 +0.113 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.840 -0.924 -1.438 0.00 0.00 -0.005 C ATOM 28 C LIG 1 -0.939 -1.367 -2.598 0.00 0.00 +0.008 C ATOM 29 C LIG 1 -2.437 -2.158 -0.757 0.00 0.00 +0.008 C ENDBRANCH 5 27 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 C LIG 1 2.056 -0.616 -0.089 0.00 0.00 +0.080 C BRANCH 30 31 ATOM 31 N LIG 1 2.676 0.233 0.943 0.00 0.00 -0.325 NA ATOM 32 H LIG 1 2.005 0.942 1.246 0.00 0.00 +0.119 HD ATOM 33 H LIG 1 3.435 0.768 0.517 0.00 0.00 +0.119 HD ENDBRANCH 30 31 BRANCH 30 34 ATOM 34 C LIG 1 3.092 -1.555 -0.764 0.00 0.00 +0.025 C BRANCH 34 35 ATOM 35 C LIG 1 3.654 -2.771 0.023 0.00 0.00 -0.003 C BRANCH 35 36 ATOM 36 C LIG 1 4.191 -3.864 -0.960 0.00 0.00 -0.014 C ATOM 37 C LIG 1 5.309 -3.418 -1.904 0.00 0.00 +0.007 C ATOM 38 C LIG 1 4.586 -5.159 -0.246 0.00 0.00 +0.007 C ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 C LIG 1 4.572 -2.433 1.229 0.00 0.00 +0.039 C BRANCH 39 44 ATOM 40 C LIG 1 7.595 -0.288 0.261 0.00 0.00 +0.162 A ATOM 41 C LIG 1 8.667 -1.124 0.601 0.00 0.00 +0.162 A ATOM 42 C LIG 1 8.392 -2.364 1.180 0.00 0.00 +0.049 A ATOM 43 C LIG 1 7.069 -2.775 1.381 0.00 0.00 +0.007 A ATOM 44 C LIG 1 5.990 -1.968 0.990 0.00 0.00 -0.043 A ATOM 45 C LIG 1 6.273 -0.717 0.434 0.00 0.00 +0.053 A BRANCH 41 46 ATOM 46 O LIG 1 9.925 -0.632 0.373 0.00 0.00 -0.491 OA ATOM 47 C LIG 1 10.998 -1.563 0.424 0.00 0.00 +0.277 C ENDBRANCH 41 46 BRANCH 40 48 ATOM 48 O LIG 1 7.870 0.928 -0.318 0.00 0.00 -0.488 OA BRANCH 48 49 ATOM 49 C LIG 1 7.357 2.051 0.413 0.00 0.00 +0.231 C BRANCH 49 50 ATOM 50 C LIG 1 8.216 2.387 1.633 0.00 0.00 +0.069 C BRANCH 50 51 ATOM 51 C LIG 1 9.623 2.828 1.249 0.00 0.00 +0.163 C BRANCH 51 53 ATOM 52 C LIG 1 10.840 4.602 0.289 0.00 0.00 +0.193 C ATOM 53 O LIG 1 9.549 4.108 0.617 0.00 0.00 -0.383 OA ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 40 48 ENDBRANCH 39 44 ENDBRANCH 35 39 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 1 30 TORSDOF 24