REMARK Name = BDB047997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.259 -3.024 -0.280 0.00 0.00 -0.284 N ATOM 2 H LIG 1 0.012 -3.878 0.186 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.556 -2.699 0.104 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.198 -1.633 -0.384 0.00 0.00 -0.195 NA ATOM 5 C LIG 1 -3.470 -1.367 0.018 0.00 0.00 +0.163 A ATOM 6 N LIG 1 -4.113 -0.238 -0.550 0.00 0.00 -0.326 N ATOM 7 C LIG 1 -4.624 0.769 0.292 0.00 0.00 +0.056 A ATOM 8 C LIG 1 -5.588 0.473 1.262 0.00 0.00 +0.063 A ATOM 9 C LIG 1 -6.234 -0.855 1.382 0.00 0.00 +0.261 A ATOM 10 N LIG 1 -5.506 -2.049 1.317 0.00 0.00 -0.307 N ATOM 11 C LIG 1 -6.221 -3.258 1.727 0.00 0.00 +0.152 C ATOM 12 O LIG 1 -7.439 -0.846 1.658 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -6.083 1.484 2.115 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -5.613 2.796 2.039 0.00 0.00 -0.050 A ATOM 15 C LIG 1 -6.173 3.862 2.931 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -4.663 3.103 1.069 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -4.179 2.105 0.214 0.00 0.00 +0.027 A ATOM 18 C LIG 1 -3.502 0.187 -1.813 0.00 0.00 +0.151 C ATOM 19 C LIG 1 -4.137 -2.192 0.921 0.00 0.00 +0.106 A ATOM 20 C LIG 1 -3.381 -3.273 1.350 0.00 0.00 +0.144 A ATOM 21 N LIG 1 -2.116 -3.545 0.970 0.00 0.00 -0.220 NA ENDBRANCH 1 3 BRANCH 1 25 ATOM 22 C LIG 1 2.769 -1.162 -2.547 0.00 0.00 +0.106 A ATOM 23 C LIG 1 1.606 -0.451 -2.254 0.00 0.00 +0.030 A ATOM 24 C LIG 1 0.598 -1.053 -1.492 0.00 0.00 +0.025 A ATOM 25 C LIG 1 0.728 -2.363 -1.017 0.00 0.00 +0.034 A ATOM 26 C LIG 1 1.892 -3.072 -1.363 0.00 0.00 +0.025 A ATOM 27 C LIG 1 2.906 -2.484 -2.126 0.00 0.00 +0.030 A BRANCH 22 28 ATOM 28 S LIG 1 4.042 -0.408 -3.538 0.00 0.00 +0.061 S ATOM 29 O LIG 1 3.427 0.661 -4.296 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 4.770 -1.472 -4.196 0.00 0.00 -0.153 OA BRANCH 28 35 ATOM 31 C LIG 1 6.142 1.230 1.694 0.00 0.00 +0.239 C ATOM 32 N LIG 1 5.866 0.985 0.363 0.00 0.00 -0.295 N ATOM 33 C LIG 1 5.582 2.012 -0.648 0.00 0.00 +0.125 C ATOM 34 C LIG 1 4.579 1.524 -1.705 0.00 0.00 +0.128 C ATOM 35 N LIG 1 5.068 0.296 -2.388 0.00 0.00 -0.174 NA ATOM 36 C LIG 1 5.908 -0.609 -1.552 0.00 0.00 +0.128 C ATOM 37 C LIG 1 5.666 -0.404 -0.053 0.00 0.00 +0.125 C ATOM 38 O LIG 1 6.125 0.358 2.558 0.00 0.00 -0.271 OA BRANCH 31 40 ATOM 39 C LIG 1 7.446 3.328 1.565 0.00 0.00 +0.013 C ATOM 40 C LIG 1 6.443 2.623 2.104 0.00 0.00 +0.060 C ENDBRANCH 31 40 ENDBRANCH 28 35 ENDBRANCH 22 28 ENDBRANCH 1 25 TORSDOF 5