REMARK Name = BDB050505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.915 -2.405 0.309 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -0.955 -2.731 1.271 0.00 0.00 +0.025 A ATOM 3 C LIG 1 0.373 -2.963 0.898 0.00 0.00 +0.030 A ATOM 4 C LIG 1 0.741 -2.858 -0.445 0.00 0.00 +0.109 A ATOM 5 C LIG 1 -0.208 -2.549 -1.419 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -1.533 -2.324 -1.038 0.00 0.00 +0.025 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -3.867 -2.074 1.850 0.00 0.00 +0.237 C ATOM 8 N LIG 1 -3.270 -2.163 0.603 0.00 0.00 -0.284 N ATOM 9 H LIG 1 -3.874 -1.953 -0.196 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -3.297 -2.137 2.936 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -5.378 -1.839 1.774 0.00 0.00 +0.222 C BRANCH 11 14 ATOM 12 C LIG 1 -5.858 0.135 3.864 0.00 0.00 +0.086 C ATOM 13 C LIG 1 -5.900 0.523 2.405 0.00 0.00 +0.110 A ATOM 14 N LIG 1 -5.661 -0.441 1.446 0.00 0.00 -0.287 N ATOM 15 C LIG 1 -5.636 -0.112 0.092 0.00 0.00 +0.262 A ATOM 16 O LIG 1 -5.311 -0.910 -0.788 0.00 0.00 -0.267 OA ATOM 17 C LIG 1 -5.978 1.273 -0.260 0.00 0.00 +0.065 A ATOM 18 C LIG 1 -6.234 2.153 0.786 0.00 0.00 +0.078 A ATOM 19 C LIG 1 -6.559 3.478 0.485 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.625 3.909 -0.843 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.365 3.017 -1.883 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -6.039 1.692 -1.594 0.00 0.00 +0.015 A ATOM 23 N LIG 1 -6.175 1.757 2.126 0.00 0.00 -0.234 NA ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 4 24 ATOM 24 S LIG 1 2.440 -3.144 -0.912 0.00 0.00 +0.076 S ATOM 25 O LIG 1 2.448 -3.357 -2.342 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 2.964 -4.111 0.026 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 N LIG 1 3.083 -1.643 -0.582 0.00 0.00 -0.169 N ATOM 28 H LIG 1 2.459 -0.968 -0.165 0.00 0.00 +0.178 HD ATOM 29 C LIG 1 4.432 -1.363 -0.733 0.00 0.00 +0.319 C ATOM 30 N LIG 1 4.730 -0.076 -0.382 0.00 0.00 -0.295 N ATOM 31 H LIG 1 3.966 0.569 -0.259 0.00 0.00 +0.151 HD ATOM 32 O LIG 1 5.252 -2.167 -1.139 0.00 0.00 -0.251 OA BRANCH 30 33 ATOM 33 C LIG 1 6.063 0.474 -0.580 0.00 0.00 +0.074 C ATOM 34 C LIG 1 6.289 0.851 -2.055 0.00 0.00 +0.022 C ATOM 35 C LIG 1 7.319 1.966 -2.251 0.00 0.00 +0.002 C ATOM 36 C LIG 1 8.359 1.983 -1.140 0.00 0.00 +0.000 C ATOM 37 C LIG 1 7.722 2.210 0.232 0.00 0.00 +0.002 C ATOM 38 C LIG 1 6.292 1.674 0.339 0.00 0.00 +0.022 C ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 4 24 TORSDOF 6