REMARK Name = BDB064682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.805 0.012 -0.643 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -1.658 0.766 -0.454 0.00 0.00 -0.293 N ATOM 3 C LIG 1 -0.859 1.259 -1.601 0.00 0.00 +0.111 C ATOM 4 C LIG 1 -0.247 2.559 -1.050 0.00 0.00 +0.058 C ATOM 5 C LIG 1 -0.056 2.296 0.438 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.267 1.431 0.787 0.00 0.00 +0.139 C ATOM 7 O LIG 1 -3.159 -0.305 -1.779 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.172 0.224 -2.128 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.137 0.884 -3.135 0.00 0.00 +0.263 C ATOM 10 O LIG 1 0.796 1.475 -4.150 0.00 0.00 -0.271 OA ATOM 11 N LIG 1 2.442 0.689 -2.714 0.00 0.00 -0.163 NA ATOM 12 C LIG 1 2.398 0.055 -1.572 0.00 0.00 +0.119 C ATOM 13 N LIG 1 1.131 -0.200 -1.087 0.00 0.00 -0.316 N ATOM 14 H LIG 1 0.975 -1.123 -0.694 0.00 0.00 +0.148 HD ATOM 15 C LIG 1 -0.436 -1.010 -2.794 0.00 0.00 +0.043 C BRANCH 12 16 ATOM 16 C LIG 1 3.629 -0.364 -0.859 0.00 0.00 +0.012 A ATOM 17 C LIG 1 3.564 -0.847 0.451 0.00 0.00 +0.012 A ATOM 18 C LIG 1 4.735 -1.240 1.110 0.00 0.00 +0.010 A ATOM 19 C LIG 1 5.979 -1.154 0.469 0.00 0.00 -0.010 A ATOM 20 C LIG 1 6.034 -0.661 -0.841 0.00 0.00 +0.010 A ATOM 21 C LIG 1 4.867 -0.267 -1.502 0.00 0.00 +0.012 A BRANCH 19 22 ATOM 22 C LIG 1 7.207 -1.553 1.157 0.00 0.00 +0.042 A ATOM 23 C LIG 1 8.351 -0.821 1.450 0.00 0.00 +0.053 A ATOM 24 C LIG 1 8.600 0.614 1.148 0.00 0.00 +0.067 C ATOM 25 N LIG 1 9.350 -1.532 2.102 0.00 0.00 -0.252 NA ATOM 26 C LIG 1 8.959 -2.771 2.292 0.00 0.00 +0.156 A ATOM 27 S LIG 1 7.397 -3.167 1.719 0.00 0.00 -0.075 S ENDBRANCH 19 22 ENDBRANCH 12 16 ENDBRANCH 3 8 BRANCH 5 28 ATOM 28 O LIG 1 -0.041 3.525 1.146 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 0.068 3.328 2.092 0.00 0.00 +0.210 HD ENDBRANCH 5 28 BRANCH 1 30 ATOM 30 C LIG 1 -3.619 -0.388 0.607 0.00 0.00 +0.149 C BRANCH 30 35 ATOM 31 C LIG 1 -6.915 3.526 0.897 0.00 0.00 +0.069 C ATOM 32 C LIG 1 -5.944 2.433 1.122 0.00 0.00 +0.081 A ATOM 33 N LIG 1 -5.479 2.186 2.353 0.00 0.00 -0.083 NA ATOM 34 O LIG 1 -4.606 1.125 2.220 0.00 0.00 -0.359 OA ATOM 35 C LIG 1 -4.550 0.740 0.914 0.00 0.00 +0.150 A ATOM 36 C LIG 1 -5.384 1.547 0.176 0.00 0.00 +0.071 A ENDBRANCH 30 35 BRANCH 30 37 ATOM 37 C LIG 1 -4.337 -1.781 0.517 0.00 0.00 -0.020 C ATOM 38 C LIG 1 -3.307 -2.873 0.149 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -5.496 -1.839 -0.498 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -4.914 -2.151 1.905 0.00 0.00 +0.012 C ENDBRANCH 30 37 ENDBRANCH 1 30 TORSDOF 7