REMARK Name = BDB050135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.588 -1.322 1.740 0.00 0.00 +0.036 C ATOM 2 C LIG 1 -3.751 -2.065 2.384 0.00 0.00 +0.103 C ATOM 3 N LIG 1 -3.271 -3.228 3.189 0.00 0.00 -0.304 NA ATOM 4 H LIG 1 -4.090 -3.701 3.568 0.00 0.00 +0.123 HD ATOM 5 C LIG 1 -2.581 -4.142 2.256 0.00 0.00 +0.072 C ATOM 6 C LIG 1 -3.555 -4.640 1.148 0.00 0.00 +0.100 C ATOM 7 N LIG 1 -4.256 -3.582 0.409 0.00 0.00 -0.313 NA ATOM 8 H LIG 1 -5.019 -3.980 -0.136 0.00 0.00 +0.122 HD ATOM 9 C LIG 1 -1.307 -3.454 1.700 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -4.784 -2.552 1.326 0.00 0.00 +0.104 C ATOM 11 C LIG 1 -1.413 -1.948 1.496 0.00 0.00 -0.029 C ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 -0.155 -1.268 1.122 0.00 0.00 -0.021 A ATOM 13 C LIG 1 0.343 -0.210 1.894 0.00 0.00 +0.008 A ATOM 14 C LIG 1 1.538 0.427 1.551 0.00 0.00 +0.004 A ATOM 15 C LIG 1 2.266 0.013 0.430 0.00 0.00 -0.047 A ATOM 16 C LIG 1 1.786 -1.059 -0.331 0.00 0.00 +0.004 A ATOM 17 C LIG 1 0.590 -1.695 0.014 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 C LIG 1 3.568 0.683 0.070 0.00 0.00 +0.038 C BRANCH 18 19 ATOM 19 C LIG 1 4.758 0.003 0.754 0.00 0.00 +0.046 C BRANCH 19 20 ATOM 20 C LIG 1 6.080 0.691 0.416 0.00 0.00 +0.229 C BRANCH 20 21 ATOM 21 O LIG 1 6.303 0.580 -0.988 0.00 0.00 -0.488 OA BRANCH 21 22 ATOM 22 C LIG 1 7.446 1.123 -1.514 0.00 0.00 +0.177 A ATOM 23 C LIG 1 7.613 0.986 -2.904 0.00 0.00 +0.120 A ATOM 24 CL LIG 1 6.426 0.177 -3.872 0.00 0.00 -0.077 Cl ATOM 25 C LIG 1 8.749 1.507 -3.532 0.00 0.00 +0.145 A ATOM 26 F LIG 1 8.915 1.384 -4.857 0.00 0.00 -0.204 F ATOM 27 C LIG 1 9.731 2.168 -2.803 0.00 0.00 +0.043 A ATOM 28 C LIG 1 9.577 2.311 -1.428 0.00 0.00 +0.045 A ATOM 29 C LIG 1 8.444 1.793 -0.795 0.00 0.00 +0.166 A ATOM 30 F LIG 1 8.355 1.967 0.531 0.00 0.00 -0.202 F ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 12 BRANCH 1 32 ATOM 31 O LIG 1 -3.015 0.751 2.714 0.00 0.00 -0.270 OA ATOM 32 C LIG 1 -2.815 0.152 1.653 0.00 0.00 +0.245 C ATOM 33 N LIG 1 -2.849 0.790 0.407 0.00 0.00 -0.290 N BRANCH 33 34 ATOM 34 C LIG 1 -2.309 0.224 -0.813 0.00 0.00 +0.077 C ATOM 35 C LIG 1 -2.859 -1.008 -1.480 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -3.019 0.316 -2.144 0.00 0.00 +0.024 C ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 C LIG 1 -2.942 2.257 0.457 0.00 0.00 +0.145 C BRANCH 37 38 ATOM 38 C LIG 1 -3.953 2.872 -0.488 0.00 0.00 -0.010 A ATOM 39 C LIG 1 -5.344 2.689 -0.343 0.00 0.00 +0.064 A ATOM 40 CL LIG 1 -5.968 1.724 0.958 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -6.226 3.293 -1.256 0.00 0.00 +0.060 A ATOM 42 CL LIG 1 -7.945 3.111 -1.153 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -5.732 4.078 -2.302 0.00 0.00 +0.021 A ATOM 44 C LIG 1 -4.362 4.270 -2.445 0.00 0.00 +0.002 A ATOM 45 C LIG 1 -3.480 3.674 -1.546 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 1 32 TORSDOF 10