REMARK Name = BDB033908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.788 2.172 -1.523 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.113 1.882 -2.886 0.00 0.00 +0.023 C ATOM 3 C LIG 1 -0.806 3.033 -3.339 0.00 0.00 +0.034 C ATOM 4 C LIG 1 -0.017 4.240 -3.838 0.00 0.00 +0.160 C ATOM 5 O LIG 1 0.873 3.860 -4.884 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 1.836 2.897 -4.461 0.00 0.00 +0.160 C ATOM 7 C LIG 1 1.146 1.619 -4.001 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 9 ATOM 8 C LIG 1 1.432 -0.166 -0.838 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.733 1.144 -1.095 0.00 0.00 -0.302 N ATOM 10 H LIG 1 2.718 1.418 -1.049 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 0.279 -0.603 -0.886 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.587 -1.035 -0.290 0.00 0.00 +0.165 C BRANCH 12 14 ATOM 13 C LIG 1 4.616 -0.096 -1.436 0.00 0.00 +0.213 C ATOM 14 N LIG 1 3.776 -1.150 -1.154 0.00 0.00 -0.304 N ATOM 15 H LIG 1 4.272 -2.024 -1.020 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 4.342 1.074 -1.185 0.00 0.00 -0.276 OA BRANCH 13 18 ATOM 17 C LIG 1 6.908 -1.060 -1.116 0.00 0.00 +0.013 C ATOM 18 C LIG 1 5.910 -0.494 -2.108 0.00 0.00 +0.092 C ENDBRANCH 13 18 ENDBRANCH 12 14 BRANCH 12 19 ATOM 19 C LIG 1 2.896 -0.607 1.154 0.00 0.00 +0.094 C BRANCH 19 20 ATOM 20 C LIG 1 3.692 -1.656 1.869 0.00 0.00 +0.082 A ATOM 21 S LIG 1 2.930 -2.773 2.923 0.00 0.00 -0.072 S ATOM 22 C LIG 1 4.461 -3.482 3.280 0.00 0.00 +0.041 A ATOM 23 C LIG 1 5.449 -2.814 2.553 0.00 0.00 +0.079 A ATOM 24 C LIG 1 6.795 -3.212 2.702 0.00 0.00 +0.030 A ATOM 25 C LIG 1 7.116 -4.263 3.569 0.00 0.00 +0.022 A ATOM 26 C LIG 1 6.110 -4.918 4.274 0.00 0.00 +0.042 A ATOM 27 CL LIG 1 6.524 -6.214 5.332 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 4.768 -4.546 4.145 0.00 0.00 +0.037 A ATOM 29 N LIG 1 4.993 -1.796 1.732 0.00 0.00 -0.244 NA ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 8 12 ENDBRANCH 1 9 BRANCH 1 30 ATOM 30 C LIG 1 -0.158 2.457 -0.328 0.00 0.00 +0.234 C ATOM 31 N LIG 1 -1.285 1.672 -0.248 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -1.411 0.943 -0.939 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 0.145 3.260 0.551 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 -2.095 1.582 0.967 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 -2.811 0.210 1.075 0.00 0.00 +0.234 C ATOM 36 N LIG 1 -2.149 -0.814 0.421 0.00 0.00 -0.307 N ATOM 37 H LIG 1 -1.193 -0.644 0.107 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -3.798 0.025 1.777 0.00 0.00 -0.274 OA BRANCH 36 39 ATOM 39 C LIG 1 -2.550 -2.212 0.435 0.00 0.00 +0.110 C ATOM 40 C LIG 1 -2.375 -2.913 1.757 0.00 0.00 +0.014 A ATOM 41 C LIG 1 -3.225 -3.978 2.085 0.00 0.00 +0.125 A ATOM 42 C LIG 1 -3.088 -4.646 3.302 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -2.092 -4.273 4.202 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -1.218 -3.239 3.876 0.00 0.00 +0.001 A ATOM 45 O LIG 1 -4.245 -4.420 1.283 0.00 0.00 -0.492 OA ATOM 46 C LIG 1 -4.236 -3.926 -0.056 0.00 0.00 +0.231 C ATOM 47 C LIG 1 -1.355 -2.565 2.661 0.00 0.00 +0.009 A ATOM 48 C LIG 1 -3.954 -2.438 -0.122 0.00 0.00 +0.068 C ENDBRANCH 36 39 ENDBRANCH 34 35 BRANCH 34 49 ATOM 49 C LIG 1 -3.036 2.784 1.164 0.00 0.00 +0.035 C BRANCH 49 50 ATOM 50 C LIG 1 -3.824 3.257 -0.076 0.00 0.00 -0.006 C ATOM 51 C LIG 1 -4.634 4.534 0.248 0.00 0.00 +0.019 C ATOM 52 C LIG 1 -6.134 4.267 0.318 0.00 0.00 +0.081 C ATOM 53 N LIG 1 -6.670 3.726 -0.931 0.00 0.00 -0.316 NA ATOM 54 H LIG 1 -6.900 4.487 -1.573 0.00 0.00 +0.122 HD ATOM 55 C LIG 1 -5.771 2.790 -1.609 0.00 0.00 +0.081 C ATOM 56 C LIG 1 -4.725 2.170 -0.682 0.00 0.00 +0.019 C ENDBRANCH 49 50 ENDBRANCH 34 49 ENDBRANCH 31 34 ENDBRANCH 1 30 TORSDOF 13