REMARK Name = BDB048525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.650 -0.266 0.226 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.010 1.101 0.266 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.322 1.442 0.611 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.257 0.448 0.913 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.909 -0.913 0.883 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -1.589 -1.253 0.534 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.021 2.071 -0.037 0.00 0.00 -0.326 N ATOM 8 C LIG 1 0.390 2.831 1.171 0.00 0.00 +0.120 C ATOM 9 C LIG 1 1.280 4.022 0.757 0.00 0.00 +0.103 C ATOM 10 N LIG 1 0.569 5.022 -0.074 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 1.509 5.728 -0.941 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -0.536 4.408 -0.841 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -0.345 2.919 -1.212 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 -3.901 -1.955 1.204 0.00 0.00 -0.018 A ATOM 15 C LIG 1 -4.112 -3.043 0.343 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -5.057 -4.032 0.645 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -5.783 -3.985 1.835 0.00 0.00 +0.025 A ATOM 18 C LIG 1 -5.623 -2.878 2.668 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -4.680 -1.887 2.369 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 -6.805 -4.910 2.077 0.00 0.00 -0.358 N ATOM 21 H LIG 1 -7.046 -5.002 3.059 0.00 0.00 +0.142 HD ATOM 22 H LIG 1 -6.650 -5.810 1.634 0.00 0.00 +0.142 HD ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 24 ATOM 23 C LIG 1 1.316 -1.741 -0.289 0.00 0.00 +0.250 C ATOM 24 N LIG 1 0.685 -0.529 -0.148 0.00 0.00 -0.280 N ATOM 25 H LIG 1 1.200 0.331 -0.327 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 0.826 -2.853 -0.126 0.00 0.00 -0.270 OA BRANCH 23 31 ATOM 27 C LIG 1 6.080 0.105 -0.271 0.00 0.00 +0.048 C ATOM 28 C LIG 1 4.997 -0.800 -0.788 0.00 0.00 +0.006 A ATOM 29 C LIG 1 3.702 -0.819 -0.233 0.00 0.00 +0.059 A ATOM 30 CL LIG 1 3.363 0.195 1.134 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 2.721 -1.670 -0.771 0.00 0.00 +0.057 A ATOM 32 C LIG 1 3.043 -2.534 -1.833 0.00 0.00 +0.040 A ATOM 33 C LIG 1 4.333 -2.570 -2.357 0.00 0.00 +0.061 A ATOM 34 C LIG 1 5.278 -1.665 -1.854 0.00 0.00 +0.148 A ATOM 35 F LIG 1 6.503 -1.653 -2.406 0.00 0.00 -0.203 F BRANCH 33 36 ATOM 36 N LIG 1 4.605 -3.335 -3.502 0.00 0.00 -0.356 N ATOM 37 H LIG 1 4.060 -4.189 -3.577 0.00 0.00 +0.142 HD ATOM 38 H LIG 1 5.601 -3.490 -3.646 0.00 0.00 +0.142 HD ENDBRANCH 33 36 ENDBRANCH 23 31 ENDBRANCH 1 24 TORSDOF 6