REMARK Name = BDB048000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -8.779 0.643 0.883 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -7.504 0.052 0.364 0.00 0.00 -0.050 A ATOM 3 C LIG 1 -6.578 -0.522 1.237 0.00 0.00 +0.018 A ATOM 4 C LIG 1 -5.384 -1.109 0.762 0.00 0.00 +0.063 A ATOM 5 C LIG 1 -4.527 -1.756 1.782 0.00 0.00 +0.261 A ATOM 6 N LIG 1 -3.132 -1.640 1.763 0.00 0.00 -0.307 N ATOM 7 C LIG 1 -2.334 -1.131 0.688 0.00 0.00 +0.106 A ATOM 8 C LIG 1 -2.665 -1.201 -0.664 0.00 0.00 +0.163 A ATOM 9 N LIG 1 -3.913 -1.729 -1.086 0.00 0.00 -0.326 N ATOM 10 C LIG 1 -3.897 -2.177 -2.481 0.00 0.00 +0.151 C ATOM 11 N LIG 1 -1.796 -0.801 -1.633 0.00 0.00 -0.195 NA ATOM 12 C LIG 1 -0.606 -0.295 -1.287 0.00 0.00 +0.221 A ATOM 13 N LIG 1 -0.208 -0.189 -0.022 0.00 0.00 -0.220 NA ATOM 14 C LIG 1 -1.072 -0.608 0.924 0.00 0.00 +0.144 A ATOM 15 C LIG 1 -2.437 -2.062 2.979 0.00 0.00 +0.152 C ATOM 16 O LIG 1 -5.120 -2.307 2.717 0.00 0.00 -0.267 OA ATOM 17 C LIG 1 -5.109 -1.157 -0.608 0.00 0.00 +0.056 A ATOM 18 C LIG 1 -6.067 -0.592 -1.476 0.00 0.00 +0.027 A ATOM 19 C LIG 1 -7.244 0.000 -1.002 0.00 0.00 +0.005 A ENDROOT BRANCH 12 20 ATOM 20 N LIG 1 0.201 0.096 -2.352 0.00 0.00 -0.284 N ATOM 21 H LIG 1 -0.303 -0.051 -3.214 0.00 0.00 +0.155 HD BRANCH 20 22 ATOM 22 C LIG 1 1.431 0.757 -2.443 0.00 0.00 +0.035 A ATOM 23 C LIG 1 2.155 1.213 -1.339 0.00 0.00 +0.051 A ATOM 24 C LIG 1 3.401 1.831 -1.511 0.00 0.00 +0.107 A ATOM 25 C LIG 1 3.951 2.008 -2.780 0.00 0.00 +0.028 A ATOM 26 C LIG 1 3.246 1.552 -3.888 0.00 0.00 +0.004 A ATOM 27 C LIG 1 2.004 0.929 -3.716 0.00 0.00 +0.023 A BRANCH 24 28 ATOM 28 S LIG 1 4.284 2.383 -0.075 0.00 0.00 +0.061 S ATOM 29 O LIG 1 3.406 3.279 0.647 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 5.606 2.808 -0.487 0.00 0.00 -0.153 OA BRANCH 28 31 ATOM 31 N LIG 1 4.469 0.954 0.837 0.00 0.00 -0.176 NA ATOM 32 C LIG 1 4.745 1.140 2.283 0.00 0.00 +0.112 C ATOM 33 C LIG 1 6.228 1.365 2.533 0.00 0.00 +0.048 C ATOM 34 C LIG 1 7.046 0.213 1.958 0.00 0.00 +0.117 C ATOM 35 C LIG 1 6.742 -0.006 0.480 0.00 0.00 +0.048 C ATOM 36 C LIG 1 5.247 -0.161 0.239 0.00 0.00 +0.112 C BRANCH 34 37 ATOM 37 O LIG 1 8.435 0.475 2.129 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 8.645 1.298 1.651 0.00 0.00 +0.210 HD ENDBRANCH 34 37 ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 20 22 ENDBRANCH 12 20 TORSDOF 5