REMARK Name = BDB050204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.103 -2.169 -0.117 0.00 0.00 -0.271 N ATOM 2 C LIG 1 0.545 -3.434 0.095 0.00 0.00 +0.220 C ATOM 3 O LIG 1 1.176 -4.482 0.236 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.965 -3.511 0.058 0.00 0.00 +0.101 C ATOM 5 C LIG 1 -1.676 -2.322 0.697 0.00 0.00 +0.013 C ATOM 6 C LIG 1 -3.182 -2.551 0.589 0.00 0.00 +0.075 C ATOM 7 S LIG 1 -4.128 -1.248 1.405 0.00 0.00 -0.139 S ATOM 8 C LIG 1 -3.441 0.233 0.534 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -4.107 1.485 1.102 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -4.898 2.068 0.103 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -5.630 3.225 0.286 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -5.574 3.829 1.539 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -4.802 3.262 2.566 0.00 0.00 +0.016 A ATOM 14 N LIG 1 -4.841 1.326 -1.063 0.00 0.00 -0.284 N ATOM 15 H LIG 1 -5.329 1.538 -1.921 0.00 0.00 +0.155 HD ATOM 16 C LIG 1 -4.069 2.085 2.354 0.00 0.00 +0.025 A ATOM 17 BR LIG 1 -3.092 1.387 3.816 0.00 0.00 -0.050 Br ATOM 18 C LIG 1 -1.879 0.258 0.538 0.00 0.00 +0.053 C ATOM 19 C LIG 1 -4.011 0.227 -0.925 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -3.776 -0.576 -1.817 0.00 0.00 -0.274 OA ATOM 21 C LIG 1 -1.188 -1.043 0.003 0.00 0.00 +0.021 C ATOM 22 C LIG 1 0.341 -0.959 0.208 0.00 0.00 +0.118 C ENDROOT BRANCH 18 23 ATOM 23 C LIG 1 -1.310 1.522 -0.128 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -1.243 1.668 -1.524 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -0.727 2.833 -2.098 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -0.269 3.863 -1.284 0.00 0.00 +0.018 A ATOM 27 BR LIG 1 0.427 5.438 -2.061 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 -0.317 3.738 0.101 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -0.832 2.573 0.675 0.00 0.00 +0.005 A ENDBRANCH 18 23 BRANCH 1 33 ATOM 30 C LIG 1 5.295 -1.701 -0.920 0.00 0.00 +0.121 A ATOM 31 C LIG 1 4.579 -0.683 -0.301 0.00 0.00 +0.047 A ATOM 32 C LIG 1 3.209 -0.840 -0.033 0.00 0.00 +0.027 A ATOM 33 C LIG 1 2.521 -2.020 -0.365 0.00 0.00 +0.036 A ATOM 34 C LIG 1 3.261 -3.031 -0.990 0.00 0.00 +0.027 A ATOM 35 C LIG 1 4.628 -2.875 -1.259 0.00 0.00 +0.047 A BRANCH 30 36 ATOM 36 O LIG 1 6.623 -1.688 -1.237 0.00 0.00 -0.492 OA BRANCH 36 38 ATOM 37 C LIG 1 7.952 -0.448 0.369 0.00 0.00 +0.048 C ATOM 38 C LIG 1 7.371 -0.490 -1.034 0.00 0.00 +0.225 C ENDBRANCH 36 38 ENDBRANCH 30 36 ENDBRANCH 1 33 TORSDOF 4