REMARK Name = BDB051934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.523 2.505 -2.468 0.00 0.00 +0.037 C ATOM 2 C LIG 1 -2.629 3.179 -3.356 0.00 0.00 +0.115 C ATOM 3 N LIG 1 -2.322 4.604 -3.277 0.00 0.00 -0.302 NA ATOM 4 H LIG 1 -1.354 4.761 -3.552 0.00 0.00 +0.123 HD ATOM 5 C LIG 1 -2.549 4.795 -1.821 0.00 0.00 +0.084 C ATOM 6 C LIG 1 -3.913 5.402 -1.783 0.00 0.00 +0.178 C ATOM 7 O LIG 1 -4.805 4.416 -2.464 0.00 0.00 -0.376 OA ATOM 8 C LIG 1 -1.191 4.705 -1.175 0.00 0.00 +0.057 C ATOM 9 C LIG 1 -4.175 3.133 -2.927 0.00 0.00 +0.183 C ATOM 10 C LIG 1 -0.755 3.228 -1.573 0.00 0.00 -0.029 C ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 0.474 2.733 -0.926 0.00 0.00 -0.021 A ATOM 12 C LIG 1 1.549 2.293 -1.708 0.00 0.00 +0.008 A ATOM 13 C LIG 1 2.742 1.876 -1.112 0.00 0.00 +0.004 A ATOM 14 C LIG 1 2.888 1.890 0.280 0.00 0.00 -0.047 A ATOM 15 C LIG 1 1.813 2.321 1.064 0.00 0.00 +0.004 A ATOM 16 C LIG 1 0.619 2.743 0.467 0.00 0.00 +0.008 A BRANCH 14 17 ATOM 17 C LIG 1 4.192 1.466 0.915 0.00 0.00 +0.038 C BRANCH 17 18 ATOM 18 C LIG 1 4.530 -0.011 0.712 0.00 0.00 +0.046 C BRANCH 18 19 ATOM 19 C LIG 1 3.591 -0.949 1.477 0.00 0.00 +0.229 C BRANCH 19 20 ATOM 20 O LIG 1 3.943 -2.304 1.159 0.00 0.00 -0.488 OA BRANCH 20 21 ATOM 21 C LIG 1 4.597 -2.961 2.169 0.00 0.00 +0.177 A ATOM 22 C LIG 1 5.871 -3.489 1.930 0.00 0.00 +0.120 A ATOM 23 CL LIG 1 6.665 -3.258 0.413 0.00 0.00 -0.077 Cl ATOM 24 C LIG 1 6.518 -4.206 2.940 0.00 0.00 +0.145 A ATOM 25 F LIG 1 7.747 -4.711 2.741 0.00 0.00 -0.204 F ATOM 26 C LIG 1 5.907 -4.420 4.177 0.00 0.00 +0.043 A ATOM 27 C LIG 1 4.628 -3.917 4.408 0.00 0.00 +0.045 A ATOM 28 C LIG 1 3.980 -3.199 3.403 0.00 0.00 +0.166 A ATOM 29 F LIG 1 2.741 -2.741 3.640 0.00 0.00 -0.202 F ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 10 11 BRANCH 1 31 ATOM 30 N LIG 1 -1.715 0.075 -2.077 0.00 0.00 -0.290 N ATOM 31 C LIG 1 -1.220 1.105 -2.880 0.00 0.00 +0.245 C ATOM 32 O LIG 1 -0.597 0.941 -3.926 0.00 0.00 -0.270 OA BRANCH 30 33 ATOM 33 C LIG 1 -1.445 -1.296 -2.469 0.00 0.00 +0.077 C ATOM 34 C LIG 1 -2.564 -2.256 -2.800 0.00 0.00 +0.024 C ATOM 35 C LIG 1 -1.647 -1.792 -3.883 0.00 0.00 +0.024 C ENDBRANCH 30 33 BRANCH 30 36 ATOM 36 C LIG 1 -2.283 0.332 -0.742 0.00 0.00 +0.143 C BRANCH 36 40 ATOM 37 C LIG 1 -2.277 -2.613 1.743 0.00 0.00 +0.123 A ATOM 38 C LIG 1 -1.802 -1.546 0.947 0.00 0.00 -0.004 A ATOM 39 C LIG 1 -0.358 -1.125 1.072 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -2.702 -0.857 0.098 0.00 0.00 -0.024 A ATOM 41 C LIG 1 -4.045 -1.270 0.042 0.00 0.00 +0.005 A ATOM 42 C LIG 1 -4.495 -2.340 0.810 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -3.616 -3.007 1.660 0.00 0.00 +0.046 A BRANCH 37 45 ATOM 44 C LIG 1 -1.756 -4.336 3.315 0.00 0.00 +0.277 C ATOM 45 O LIG 1 -1.355 -3.189 2.580 0.00 0.00 -0.495 OA ENDBRANCH 37 45 ENDBRANCH 36 40 ENDBRANCH 30 36 ENDBRANCH 1 31 TORSDOF 11