REMARK Name = BDB037743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.053 -2.248 -1.433 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.021 -1.349 -1.353 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.924 -0.049 -0.894 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -2.234 0.509 -0.970 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.098 -0.418 -1.414 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.365 0.544 -0.442 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.524 -0.209 -1.118 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.355 -1.515 -1.649 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.333 -1.750 -1.099 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.281 -2.501 -0.843 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.611 1.901 -0.632 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.919 2.203 -0.280 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -4.254 3.532 0.235 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -5.752 3.439 0.552 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -6.260 2.395 -0.428 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -5.112 1.397 -0.499 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -1.757 2.790 -0.625 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -3.503 3.919 1.449 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -2.941 4.229 2.418 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 0.320 0.521 1.086 0.00 0.00 -0.037 A ATOM 21 C LIG 1 0.418 -0.656 1.850 0.00 0.00 +0.007 A ATOM 22 C LIG 1 0.365 -0.610 3.247 0.00 0.00 +0.038 A ATOM 23 C LIG 1 0.208 0.608 3.892 0.00 0.00 +0.123 A ATOM 24 F LIG 1 0.152 0.644 5.230 0.00 0.00 -0.205 F ATOM 25 C LIG 1 0.106 1.785 3.168 0.00 0.00 +0.038 A ATOM 26 C LIG 1 0.168 1.742 1.774 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 7 27 ATOM 27 N LIG 1 2.829 0.156 -0.555 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.030 -0.233 0.358 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.904 0.413 -1.378 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.813 0.524 -2.595 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.231 0.534 -0.710 0.00 0.00 +0.037 A ATOM 32 C LIG 1 5.357 0.955 0.622 0.00 0.00 +0.025 A ATOM 33 C LIG 1 6.625 1.056 1.220 0.00 0.00 +0.056 A ATOM 34 C LIG 1 7.764 0.753 0.458 0.00 0.00 +0.012 A ATOM 35 C LIG 1 7.641 0.349 -0.872 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.379 0.242 -1.455 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 6.757 1.527 2.649 0.00 0.00 +0.417 C ATOM 38 F LIG 1 5.739 1.093 3.442 0.00 0.00 -0.166 F ATOM 39 F LIG 1 7.903 1.102 3.250 0.00 0.00 -0.166 F ATOM 40 F LIG 1 6.760 2.884 2.749 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 8 41 ATOM 41 C LIG 1 -2.985 -2.685 -2.309 0.00 0.00 +0.109 C ATOM 42 C LIG 1 -3.571 -3.839 -1.528 0.00 0.00 +0.029 C ATOM 43 C LIG 1 -4.482 -2.922 -2.282 0.00 0.00 +0.029 C ENDBRANCH 8 41 BRANCH 1 45 ATOM 44 C LIG 1 -0.327 -4.387 -0.245 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.062 -3.698 -1.576 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8