REMARK Name = BDB060863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.483 1.232 5.095 0.00 0.00 -0.009 S ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.497 0.071 2.965 0.00 0.00 +0.162 A ATOM 3 N LIG 1 1.948 0.703 4.055 0.00 0.00 -0.316 N ATOM 4 H LIG 1 2.433 1.151 4.816 0.00 0.00 +0.169 HD ATOM 5 C LIG 1 0.599 0.583 3.925 0.00 0.00 +0.200 A ATOM 6 N LIG 1 0.309 -0.059 2.821 0.00 0.00 -0.122 NA ATOM 7 N LIG 1 1.501 -0.377 2.213 0.00 0.00 -0.128 NA BRANCH 2 10 ATOM 8 C LIG 1 5.699 -0.738 1.167 0.00 0.00 +0.106 A ATOM 9 C LIG 1 4.339 -0.589 1.453 0.00 0.00 +0.040 A ATOM 10 C LIG 1 3.929 -0.068 2.690 0.00 0.00 +0.021 A ATOM 11 C LIG 1 4.913 0.290 3.625 0.00 0.00 +0.012 A ATOM 12 C LIG 1 6.275 0.128 3.338 0.00 0.00 +0.003 A ATOM 13 C LIG 1 6.671 -0.389 2.106 0.00 0.00 +0.028 A BRANCH 8 15 ATOM 14 O LIG 1 7.059 -2.537 -0.117 0.00 0.00 -0.153 OA ATOM 15 S LIG 1 6.212 -1.397 -0.399 0.00 0.00 +0.061 S ATOM 16 O LIG 1 5.046 -1.518 -1.247 0.00 0.00 -0.153 OA BRANCH 15 17 ATOM 17 N LIG 1 7.186 -0.150 -1.030 0.00 0.00 -0.172 NA ATOM 18 C LIG 1 8.084 -0.564 -2.154 0.00 0.00 +0.137 C ATOM 19 C LIG 1 7.348 -0.538 -3.496 0.00 0.00 +0.177 C ATOM 20 O LIG 1 6.819 0.772 -3.756 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 5.870 1.138 -2.747 0.00 0.00 +0.177 C ATOM 22 C LIG 1 6.511 1.148 -1.353 0.00 0.00 +0.137 C ENDBRANCH 15 17 ENDBRANCH 8 15 ENDBRANCH 2 10 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 S LIG 1 -1.524 -0.476 5.582 0.00 0.00 -0.009 S BRANCH 23 24 ATOM 24 C LIG 1 -2.714 -0.485 4.336 0.00 0.00 +0.200 A ATOM 25 N LIG 1 -2.394 -0.720 3.035 0.00 0.00 -0.316 N ATOM 26 H LIG 1 -1.460 -0.852 2.668 0.00 0.00 +0.169 HD ATOM 27 C LIG 1 -3.572 -0.687 2.333 0.00 0.00 +0.162 A ATOM 28 N LIG 1 -4.552 -0.463 3.194 0.00 0.00 -0.128 NA ATOM 29 N LIG 1 -4.011 -0.345 4.458 0.00 0.00 -0.122 NA BRANCH 27 30 ATOM 30 C LIG 1 -3.697 -0.874 0.888 0.00 0.00 +0.021 A ATOM 31 C LIG 1 -4.963 -1.134 0.342 0.00 0.00 +0.040 A ATOM 32 C LIG 1 -5.119 -1.281 -1.041 0.00 0.00 +0.106 A ATOM 33 C LIG 1 -4.011 -1.226 -1.890 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -2.748 -0.975 -1.356 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -2.593 -0.793 0.023 0.00 0.00 +0.012 A BRANCH 32 36 ATOM 36 S LIG 1 -6.736 -1.607 -1.716 0.00 0.00 +0.061 S ATOM 37 O LIG 1 -6.548 -2.186 -3.030 0.00 0.00 -0.153 OA ATOM 38 O LIG 1 -7.504 -2.295 -0.701 0.00 0.00 -0.153 OA BRANCH 36 39 ATOM 39 N LIG 1 -7.394 -0.061 -1.924 0.00 0.00 -0.172 NA ATOM 40 C LIG 1 -7.781 0.717 -0.713 0.00 0.00 +0.137 C ATOM 41 C LIG 1 -6.982 2.021 -0.627 0.00 0.00 +0.177 C ATOM 42 O LIG 1 -7.160 2.881 -1.764 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -7.464 2.174 -2.975 0.00 0.00 +0.177 C ATOM 44 C LIG 1 -6.844 0.775 -3.023 0.00 0.00 +0.137 C ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 9