REMARK Name = BDB050234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.164 3.082 0.107 0.00 0.00 +0.068 A ATOM 2 C LIG 1 -0.036 2.241 0.357 0.00 0.00 +0.016 A ATOM 3 C LIG 1 1.333 2.431 0.093 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.261 1.448 0.422 0.00 0.00 +0.056 A ATOM 5 C LIG 1 1.850 0.227 0.981 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.462 -0.032 1.202 0.00 0.00 +0.010 A ATOM 7 C LIG 1 0.102 -1.332 1.638 0.00 0.00 +0.010 A ATOM 8 C LIG 1 1.056 -2.306 1.942 0.00 0.00 +0.001 A ATOM 9 C LIG 1 2.402 -2.014 1.820 0.00 0.00 +0.001 A ATOM 10 C LIG 1 2.789 -0.762 1.348 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -0.477 1.045 0.956 0.00 0.00 +0.081 A ATOM 12 N LIG 1 -1.836 1.270 1.206 0.00 0.00 -0.214 N ATOM 13 C LIG 1 -2.288 2.396 0.531 0.00 0.00 +0.053 A ATOM 14 C LIG 1 -3.719 2.772 0.339 0.00 0.00 +0.066 C ENDROOT BRANCH 1 17 ATOM 15 N LIG 1 -1.796 5.377 0.228 0.00 0.00 -0.247 N ATOM 16 H LIG 1 -2.024 5.149 1.197 0.00 0.00 +0.169 HD ATOM 17 C LIG 1 -1.142 4.399 -0.523 0.00 0.00 +0.260 C ATOM 18 O LIG 1 -0.571 4.616 -1.588 0.00 0.00 -0.269 OA BRANCH 15 20 ATOM 19 C LIG 1 -2.728 7.554 0.295 0.00 0.00 +0.124 C ATOM 20 N LIG 1 -1.594 6.736 -0.102 0.00 0.00 -0.243 NA ATOM 21 H LIG 1 -1.433 6.789 -1.112 0.00 0.00 +0.144 HD ENDBRANCH 15 20 ENDBRANCH 1 17 BRANCH 12 22 ATOM 22 S LIG 1 -2.861 0.320 2.209 0.00 0.00 +0.084 S ATOM 23 O LIG 1 -2.030 -0.214 3.263 0.00 0.00 -0.148 OA ATOM 24 O LIG 1 -4.001 1.151 2.534 0.00 0.00 -0.148 OA BRANCH 22 25 ATOM 25 C LIG 1 -3.463 -1.019 1.218 0.00 0.00 +0.111 A ATOM 26 C LIG 1 -4.199 -2.019 1.868 0.00 0.00 +0.032 A ATOM 27 C LIG 1 -4.696 -3.107 1.141 0.00 0.00 +0.047 A ATOM 28 C LIG 1 -4.459 -3.196 -0.232 0.00 0.00 +0.120 A ATOM 29 C LIG 1 -3.725 -2.189 -0.870 0.00 0.00 +0.047 A ATOM 30 C LIG 1 -3.227 -1.099 -0.155 0.00 0.00 +0.032 A BRANCH 28 31 ATOM 31 O LIG 1 -4.882 -4.202 -1.056 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 -5.639 -5.253 -0.464 0.00 0.00 +0.277 C ENDBRANCH 28 31 ENDBRANCH 22 25 ENDBRANCH 12 22 BRANCH 4 33 ATOM 33 N LIG 1 3.635 1.710 0.108 0.00 0.00 -0.216 N ATOM 34 H LIG 1 4.013 2.597 0.439 0.00 0.00 +0.174 HD BRANCH 33 35 ATOM 35 S LIG 1 4.151 1.438 -1.486 0.00 0.00 +0.072 S ATOM 36 O LIG 1 3.032 1.553 -2.398 0.00 0.00 -0.150 OA ATOM 37 O LIG 1 5.336 2.252 -1.654 0.00 0.00 -0.150 OA BRANCH 35 38 ATOM 38 C LIG 1 4.680 -0.257 -1.444 0.00 0.00 +0.109 A ATOM 39 C LIG 1 5.909 -0.573 -0.862 0.00 0.00 +0.032 A ATOM 40 C LIG 1 6.313 -1.906 -0.808 0.00 0.00 +0.047 A ATOM 41 C LIG 1 5.509 -2.921 -1.349 0.00 0.00 +0.120 A ATOM 42 C LIG 1 4.292 -2.592 -1.952 0.00 0.00 +0.047 A ATOM 43 C LIG 1 3.876 -1.258 -2.006 0.00 0.00 +0.032 A BRANCH 41 44 ATOM 44 O LIG 1 6.024 -4.180 -1.213 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 5.329 -5.239 -1.868 0.00 0.00 +0.277 C ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 4 33 TORSDOF 9