REMARK Name = BDB050129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.584 3.347 0.075 0.00 0.00 +0.216 C ATOM 2 N LIG 1 -4.560 2.454 -0.207 0.00 0.00 -0.298 N ATOM 3 C LIG 1 -4.304 1.300 0.805 0.00 0.00 +0.131 C ATOM 4 C LIG 1 -3.571 0.014 0.176 0.00 0.00 +0.107 C ATOM 5 N LIG 1 -3.457 0.319 -1.258 0.00 0.00 -0.303 NA ATOM 6 H LIG 1 -4.388 0.594 -1.578 0.00 0.00 +0.123 HD ATOM 7 C LIG 1 -2.586 1.532 -1.168 0.00 0.00 +0.076 C ATOM 8 C LIG 1 -1.187 1.013 -1.378 0.00 0.00 +0.056 C ATOM 9 C LIG 1 -1.008 0.033 -0.140 0.00 0.00 -0.029 C ATOM 10 C LIG 1 -2.115 -0.352 0.586 0.00 0.00 +0.037 C ATOM 11 C LIG 1 -3.509 2.710 -1.299 0.00 0.00 +0.126 C ATOM 12 O LIG 1 -6.306 3.225 1.063 0.00 0.00 -0.276 OA ENDROOT BRANCH 9 13 ATOM 13 C LIG 1 0.392 -0.283 0.199 0.00 0.00 -0.021 A ATOM 14 C LIG 1 0.896 -0.083 1.490 0.00 0.00 +0.008 A ATOM 15 C LIG 1 2.233 -0.364 1.788 0.00 0.00 +0.004 A ATOM 16 C LIG 1 3.099 -0.838 0.796 0.00 0.00 -0.047 A ATOM 17 C LIG 1 2.605 -1.018 -0.500 0.00 0.00 +0.004 A ATOM 18 C LIG 1 1.266 -0.742 -0.795 0.00 0.00 +0.008 A BRANCH 16 19 ATOM 19 C LIG 1 4.540 -1.144 1.115 0.00 0.00 +0.038 C BRANCH 19 20 ATOM 20 C LIG 1 5.400 0.109 1.314 0.00 0.00 +0.046 C BRANCH 20 21 ATOM 21 C LIG 1 5.580 0.948 0.047 0.00 0.00 +0.229 C BRANCH 21 22 ATOM 22 O LIG 1 6.131 0.148 -1.007 0.00 0.00 -0.486 OA BRANCH 22 23 ATOM 23 C LIG 1 7.487 0.275 -1.130 0.00 0.00 +0.194 A ATOM 24 C LIG 1 8.276 -0.859 -0.961 0.00 0.00 +0.203 A ATOM 25 F LIG 1 7.712 -2.029 -0.624 0.00 0.00 -0.199 F ATOM 26 C LIG 1 9.657 -0.783 -1.122 0.00 0.00 +0.162 A ATOM 27 F LIG 1 10.418 -1.872 -0.941 0.00 0.00 -0.202 F ATOM 28 C LIG 1 10.267 0.419 -1.470 0.00 0.00 +0.044 A ATOM 29 C LIG 1 9.480 1.556 -1.664 0.00 0.00 +0.045 A ATOM 30 C LIG 1 8.098 1.473 -1.503 0.00 0.00 +0.168 A ATOM 31 F LIG 1 7.360 2.571 -1.719 0.00 0.00 -0.202 F ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 9 13 BRANCH 10 32 ATOM 32 C LIG 1 -2.089 -1.190 1.814 0.00 0.00 +0.245 C ATOM 33 N LIG 1 -2.047 -2.576 1.656 0.00 0.00 -0.290 N ATOM 34 O LIG 1 -2.193 -0.590 2.882 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -2.230 -3.496 2.775 0.00 0.00 +0.077 C ATOM 36 C LIG 1 -2.220 -3.162 4.239 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -3.518 -3.482 3.557 0.00 0.00 +0.024 C ENDBRANCH 33 35 BRANCH 33 38 ATOM 38 C LIG 1 -1.985 -3.235 0.333 0.00 0.00 +0.145 C BRANCH 38 39 ATOM 39 C LIG 1 -0.654 -3.871 -0.032 0.00 0.00 -0.012 A ATOM 40 C LIG 1 -0.503 -4.533 -1.265 0.00 0.00 +0.046 A ATOM 41 CL LIG 1 -1.802 -4.642 -2.404 0.00 0.00 -0.083 Cl ATOM 42 C LIG 1 0.710 -5.130 -1.621 0.00 0.00 +0.020 A ATOM 43 C LIG 1 1.796 -5.081 -0.751 0.00 0.00 +0.001 A ATOM 44 C LIG 1 1.669 -4.432 0.472 0.00 0.00 +0.000 A ATOM 45 C LIG 1 0.459 -3.831 0.827 0.00 0.00 +0.006 A ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 10 32 BRANCH 1 46 ATOM 46 C LIG 1 -5.775 4.479 -0.915 0.00 0.00 +0.105 C BRANCH 46 47 ATOM 47 C LIG 1 -6.945 5.374 -0.523 0.00 0.00 +0.105 C BRANCH 47 51 ATOM 48 N LIG 1 -8.165 7.335 -1.220 0.00 0.00 -0.329 N ATOM 49 H LIG 1 -8.748 7.224 -0.401 0.00 0.00 +0.145 HD ATOM 50 H LIG 1 -8.393 8.061 -1.885 0.00 0.00 +0.145 HD ATOM 51 C LIG 1 -7.177 6.455 -1.549 0.00 0.00 +0.211 C ATOM 52 O LIG 1 -6.557 6.561 -2.600 0.00 0.00 -0.276 OA ENDBRANCH 47 51 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 13