REMARK Name = BDB033205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.607 -0.339 -0.489 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.739 -0.572 -1.657 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.248 -0.738 -1.336 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.175 0.315 -0.306 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -0.343 1.746 -0.882 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.733 1.435 -1.068 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.704 0.402 -0.071 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.652 0.221 0.984 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.920 -0.613 0.774 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.734 2.405 -1.273 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.082 2.144 -1.048 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -4.962 3.189 -1.253 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -4.592 4.402 -1.701 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.280 4.547 -1.925 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -2.336 3.613 -1.735 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.559 0.957 -0.576 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.896 -0.030 -1.483 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.277 -1.270 -0.938 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.556 -2.364 -1.762 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -5.532 -2.189 -3.138 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -5.820 -3.223 -3.938 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.205 -0.959 -3.700 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.877 0.121 -2.875 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -5.199 -1.490 0.512 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.258 -1.129 1.359 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -4.137 -1.975 0.901 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -7.657 -0.846 0.944 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.356 -2.061 0.335 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.827 0.402 0.082 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -6.021 -1.220 2.821 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -5.852 -2.661 3.306 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -4.869 -0.322 3.287 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 3.278 0.973 -0.556 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 7.275 1.668 0.651 0.00 0.00 +0.102 C ATOM 35 C LIG 1 6.555 0.573 -0.151 0.00 0.00 +0.180 C ATOM 36 O LIG 1 5.353 0.213 0.528 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 4.356 1.249 0.527 0.00 0.00 +0.132 C ATOM 38 C LIG 1 4.955 2.656 0.339 0.00 0.00 +0.034 C ATOM 39 C LIG 1 6.297 2.789 1.051 0.00 0.00 +0.025 C BRANCH 34 40 ATOM 40 N LIG 1 7.812 1.099 1.912 0.00 0.00 -0.182 NA ATOM 41 H LIG 1 7.210 0.392 2.342 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 9.445 0.717 2.013 0.00 0.00 +0.093 S ATOM 43 O LIG 1 9.689 0.246 3.357 0.00 0.00 -0.150 OA ATOM 44 O LIG 1 10.210 1.791 1.418 0.00 0.00 -0.150 OA BRANCH 42 48 ATOM 45 C LIG 1 8.817 -3.957 -0.107 0.00 0.00 +0.109 C ATOM 46 C LIG 1 9.494 -2.659 0.082 0.00 0.00 +0.195 A ATOM 47 O LIG 1 8.939 -1.813 0.998 0.00 0.00 -0.422 OA ATOM 48 C LIG 1 9.750 -0.692 0.986 0.00 0.00 +0.278 A ATOM 49 C LIG 1 10.736 -0.952 0.053 0.00 0.00 +0.182 A ATOM 50 N LIG 1 10.562 -2.185 -0.522 0.00 0.00 -0.220 NA ENDBRANCH 42 48 ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 11