REMARK Name = BDB051124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.179 0.248 -0.090 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.496 1.181 -0.313 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.158 0.025 0.170 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.602 -1.088 0.443 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.147 -0.841 -0.225 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -2.124 -0.531 -1.393 0.00 0.00 +0.137 C BRANCH 6 7 ATOM 7 O LIG 1 -1.309 -0.220 -2.550 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 -1.906 -0.279 -3.331 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -3.068 -1.709 -1.716 0.00 0.00 +0.064 C BRANCH 9 10 ATOM 10 C LIG 1 -3.967 -1.512 -2.954 0.00 0.00 +0.120 C BRANCH 10 12 ATOM 11 C LIG 1 -5.702 -0.123 -4.189 0.00 0.00 +0.010 C ATOM 12 C LIG 1 -4.990 -0.358 -2.848 0.00 0.00 +0.011 C ATOM 13 C LIG 1 -6.042 -0.624 -1.768 0.00 0.00 +0.010 C ENDBRANCH 10 12 BRANCH 10 14 ATOM 14 O LIG 1 -3.114 -1.278 -4.081 0.00 0.00 -0.391 OA ATOM 15 H LIG 1 -2.825 -2.154 -4.404 0.00 0.00 +0.210 HD ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 16 ATOM 16 C LIG 1 -1.748 -1.256 1.135 0.00 0.00 +0.028 C BRANCH 16 17 ATOM 17 C LIG 1 -2.499 -0.249 2.038 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -1.711 1.011 2.407 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -2.380 1.776 3.554 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -3.904 1.632 3.582 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.475 1.387 2.193 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -3.910 0.115 1.548 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 5 16 ENDBRANCH 1 5 BRANCH 3 23 ATOM 23 C LIG 1 2.050 1.283 0.053 0.00 0.00 +0.165 C BRANCH 23 24 ATOM 24 N LIG 1 3.428 0.925 0.383 0.00 0.00 -0.298 N ATOM 25 H LIG 1 3.826 0.188 -0.186 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.886 1.001 1.675 0.00 0.00 +0.261 C ATOM 27 O LIG 1 3.251 1.552 2.571 0.00 0.00 -0.269 OA BRANCH 26 28 ATOM 28 C LIG 1 5.178 0.395 1.902 0.00 0.00 +0.104 A ATOM 29 N LIG 1 5.718 0.301 3.170 0.00 0.00 -0.336 N ATOM 30 H LIG 1 5.271 0.628 4.014 0.00 0.00 +0.167 HD ATOM 31 C LIG 1 6.947 -0.291 3.128 0.00 0.00 +0.139 A ATOM 32 C LIG 1 7.228 -0.593 1.802 0.00 0.00 +0.019 A ATOM 33 C LIG 1 8.460 -1.206 1.526 0.00 0.00 +0.013 A ATOM 34 C LIG 1 9.306 -1.464 2.606 0.00 0.00 +0.020 A ATOM 35 C LIG 1 8.897 -1.111 3.885 0.00 0.00 +0.113 A ATOM 36 N LIG 1 7.723 -0.518 4.203 0.00 0.00 -0.237 NA ATOM 37 C LIG 1 6.111 -0.162 1.036 0.00 0.00 +0.042 A ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 38 ATOM 38 C LIG 1 1.963 1.924 -1.346 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 C LIG 1 2.363 1.012 -2.459 0.00 0.00 +0.038 A ATOM 40 N LIG 1 1.509 0.097 -3.029 0.00 0.00 -0.348 N ATOM 41 H LIG 1 0.535 -0.072 -2.781 0.00 0.00 +0.166 HD ATOM 42 C LIG 1 2.214 -0.574 -3.987 0.00 0.00 +0.196 A ATOM 43 N LIG 1 3.448 -0.132 -4.082 0.00 0.00 -0.244 NA ATOM 44 C LIG 1 3.549 0.862 -3.145 0.00 0.00 +0.133 A ENDBRANCH 38 39 ENDBRANCH 23 38 ENDBRANCH 3 23 TORSDOF 14