REMARK Name = BDB048516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.349 0.343 -0.819 0.00 0.00 -0.016 A ATOM 2 C LIG 1 1.248 -0.443 -0.434 0.00 0.00 +0.033 A ATOM 3 C LIG 1 0.016 0.142 -0.132 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -0.145 1.545 -0.207 0.00 0.00 +0.051 A ATOM 5 C LIG 1 0.949 2.330 -0.587 0.00 0.00 +0.025 A ATOM 6 C LIG 1 2.177 1.735 -0.889 0.00 0.00 +0.010 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.417 2.098 0.096 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.084 2.627 -1.121 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -3.337 3.432 -0.719 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -3.022 4.644 0.073 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -4.144 5.000 0.937 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -1.764 4.489 0.834 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -1.406 3.042 1.243 0.00 0.00 +0.120 C ENDBRANCH 4 7 BRANCH 1 17 ATOM 14 C LIG 1 6.141 -1.467 -1.767 0.00 0.00 +0.059 A ATOM 15 C LIG 1 4.964 -1.931 -2.364 0.00 0.00 +0.015 A ATOM 16 C LIG 1 3.733 -1.343 -2.053 0.00 0.00 +0.009 A ATOM 17 C LIG 1 3.647 -0.277 -1.142 0.00 0.00 -0.018 A ATOM 18 C LIG 1 4.837 0.178 -0.549 0.00 0.00 +0.009 A ATOM 19 C LIG 1 6.071 -0.408 -0.855 0.00 0.00 +0.015 A BRANCH 14 20 ATOM 20 C LIG 1 7.424 -2.127 -2.132 0.00 0.00 +0.339 C ATOM 21 O LIG 1 7.509 -3.038 -2.940 0.00 0.00 -0.245 OA BRANCH 20 23 ATOM 22 C LIG 1 9.726 -2.162 -1.745 0.00 0.00 +0.280 C ATOM 23 O LIG 1 8.459 -1.575 -1.449 0.00 0.00 -0.464 OA ENDBRANCH 20 23 ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 3 24 ATOM 24 N LIG 1 -1.128 -0.579 0.272 0.00 0.00 -0.280 N ATOM 25 H LIG 1 -1.915 0.043 0.451 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 -1.281 -1.936 0.408 0.00 0.00 +0.250 C ATOM 27 O LIG 1 -0.438 -2.800 0.199 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.594 -2.382 0.946 0.00 0.00 +0.058 A ATOM 29 C LIG 1 -3.844 -1.922 0.483 0.00 0.00 +0.059 A ATOM 30 CL LIG 1 -3.954 -0.807 -0.842 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 -5.039 -2.401 1.067 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -6.396 -1.946 0.599 0.00 0.00 +0.048 C ATOM 33 C LIG 1 -4.957 -3.346 2.100 0.00 0.00 +0.158 A ATOM 34 F LIG 1 -6.088 -3.827 2.638 0.00 0.00 -0.203 F ATOM 35 C LIG 1 -3.720 -3.802 2.540 0.00 0.00 +0.162 A ATOM 36 C LIG 1 -2.534 -3.341 1.971 0.00 0.00 +0.050 A BRANCH 35 37 ATOM 37 N LIG 1 -3.664 -4.770 3.614 0.00 0.00 +0.059 N ATOM 38 O LIG 1 -4.315 -4.524 4.637 0.00 0.00 -0.126 OA ATOM 39 O LIG 1 -2.937 -5.756 3.442 0.00 0.00 -0.126 OA ENDBRANCH 35 37 ENDBRANCH 26 28 ENDBRANCH 3 24 TORSDOF 7