REMARK Name = BDB048227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.446 2.091 -2.430 0.00 0.00 +0.079 A ATOM 2 S LIG 1 0.617 3.222 -3.165 0.00 0.00 -0.080 S ATOM 3 C LIG 1 1.947 2.449 -2.404 0.00 0.00 +0.075 A ATOM 4 C LIG 1 1.509 1.379 -1.647 0.00 0.00 +0.078 A ATOM 5 N LIG 1 0.136 1.177 -1.685 0.00 0.00 -0.244 NA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 2.367 0.515 -0.837 0.00 0.00 +0.002 A ATOM 7 C LIG 1 3.761 0.461 -1.026 0.00 0.00 +0.020 A ATOM 8 C LIG 1 4.566 -0.375 -0.218 0.00 0.00 +0.009 A ATOM 9 C LIG 1 3.933 -1.148 0.758 0.00 0.00 +0.048 A ATOM 10 N LIG 1 4.905 -1.873 1.404 0.00 0.00 -0.354 N ATOM 11 H LIG 1 4.725 -2.518 2.160 0.00 0.00 +0.166 HD ATOM 12 C LIG 1 6.146 -1.599 0.886 0.00 0.00 +0.052 A ATOM 13 C LIG 1 7.409 -2.102 1.233 0.00 0.00 -0.020 A ATOM 14 C LIG 1 7.804 -3.081 2.305 0.00 0.00 +0.038 C ATOM 15 C LIG 1 9.211 -3.481 1.839 0.00 0.00 +0.009 C ATOM 16 C LIG 1 9.790 -2.271 1.088 0.00 0.00 +0.036 C ATOM 17 C LIG 1 8.546 -1.645 0.549 0.00 0.00 -0.029 A ATOM 18 C LIG 1 8.397 -0.708 -0.439 0.00 0.00 +0.056 A ATOM 19 C LIG 1 9.383 -0.040 -1.286 0.00 0.00 +0.260 A ATOM 20 O LIG 1 10.584 -0.212 -1.255 0.00 0.00 -0.267 OA ATOM 21 N LIG 1 8.683 0.799 -2.093 0.00 0.00 -0.289 N ATOM 22 H LIG 1 9.108 1.400 -2.780 0.00 0.00 +0.172 HD ATOM 23 C LIG 1 7.341 0.759 -1.852 0.00 0.00 +0.260 A ATOM 24 O LIG 1 6.490 1.416 -2.417 0.00 0.00 -0.267 OA ATOM 25 C LIG 1 7.140 -0.218 -0.783 0.00 0.00 +0.062 A ATOM 26 C LIG 1 2.551 -1.123 0.970 0.00 0.00 +0.027 A ATOM 27 C LIG 1 5.971 -0.649 -0.137 0.00 0.00 +0.021 A ATOM 28 C LIG 1 1.786 -0.280 0.159 0.00 0.00 +0.012 A ENDBRANCH 4 6 BRANCH 1 29 ATOM 29 C LIG 1 -1.924 2.186 -2.668 0.00 0.00 +0.063 C BRANCH 29 30 ATOM 30 C LIG 1 -2.752 1.414 -1.633 0.00 0.00 +0.009 C BRANCH 30 31 ATOM 31 C LIG 1 -2.715 2.061 -0.237 0.00 0.00 +0.034 C BRANCH 31 32 ATOM 32 C LIG 1 -3.518 1.289 0.822 0.00 0.00 +0.185 C BRANCH 32 34 ATOM 33 C LIG 1 -5.830 2.120 0.467 0.00 0.00 +0.401 C ATOM 34 N LIG 1 -4.914 1.119 0.431 0.00 0.00 -0.268 N ATOM 35 H LIG 1 -5.245 0.196 0.182 0.00 0.00 +0.153 HD ATOM 36 O LIG 1 -5.589 3.273 0.782 0.00 0.00 -0.226 OA BRANCH 33 37 ATOM 37 O LIG 1 -7.031 1.622 0.099 0.00 0.00 -0.445 OA BRANCH 37 39 ATOM 38 C LIG 1 -8.531 3.083 1.406 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -8.199 2.480 0.036 0.00 0.00 +0.107 C ATOM 40 C LIG 1 -8.034 3.560 -1.040 0.00 0.00 +0.055 C ATOM 41 C LIG 1 -9.347 1.546 -0.377 0.00 0.00 +0.055 C ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -2.831 -0.051 1.142 0.00 0.00 +0.328 C ATOM 43 O LIG 1 -1.707 -0.147 1.616 0.00 0.00 -0.249 OA BRANCH 42 44 ATOM 44 O LIG 1 -3.631 -1.101 0.793 0.00 0.00 -0.458 OA BRANCH 44 45 ATOM 45 C LIG 1 -3.167 -2.468 0.935 0.00 0.00 +0.105 C ATOM 46 C LIG 1 -1.957 -2.737 0.034 0.00 0.00 +0.055 C ATOM 47 C LIG 1 -2.882 -2.815 2.400 0.00 0.00 +0.055 C ATOM 48 C LIG 1 -4.344 -3.326 0.445 0.00 0.00 +0.055 C ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 32 42 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 11