REMARK Name = BDB039453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.738 0.565 0.035 0.00 0.00 +0.076 A ATOM 2 N LIG 1 -1.475 1.702 0.069 0.00 0.00 -0.229 NA ATOM 3 C LIG 1 -2.760 1.524 0.429 0.00 0.00 +0.142 A ATOM 4 C LIG 1 -3.386 0.323 0.751 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -4.741 0.638 1.062 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -4.904 2.001 0.925 0.00 0.00 +0.089 A ATOM 7 C LIG 1 -2.614 -0.854 0.702 0.00 0.00 -0.021 A ATOM 8 N LIG 1 -3.696 2.520 0.541 0.00 0.00 -0.326 N ATOM 9 C LIG 1 -1.264 -0.694 0.332 0.00 0.00 +0.034 A ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 5.303 0.279 -0.492 0.00 0.00 -0.282 N ATOM 11 C LIG 1 4.756 1.183 -1.393 0.00 0.00 +0.248 C ATOM 12 O LIG 1 5.330 1.867 -2.218 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 3.307 1.179 -1.171 0.00 0.00 +0.044 A ATOM 14 C LIG 1 2.324 1.932 -1.778 0.00 0.00 +0.014 A ATOM 15 C LIG 1 1.004 1.717 -1.365 0.00 0.00 +0.013 A ATOM 16 C LIG 1 0.671 0.759 -0.368 0.00 0.00 +0.036 A ATOM 17 C LIG 1 1.724 0.027 0.214 0.00 0.00 +0.138 A ATOM 18 F LIG 1 1.492 -0.874 1.181 0.00 0.00 -0.204 F ATOM 19 C LIG 1 3.027 0.238 -0.189 0.00 0.00 +0.018 A ATOM 20 C LIG 1 4.277 -0.417 0.276 0.00 0.00 +0.147 C BRANCH 10 27 ATOM 21 O LIG 1 8.078 -3.536 1.397 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 7.771 -2.488 0.836 0.00 0.00 +0.219 C ATOM 23 N LIG 1 7.668 -2.423 -0.527 0.00 0.00 -0.255 N ATOM 24 H LIG 1 7.743 -3.333 -0.964 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 6.806 -1.570 -1.165 0.00 0.00 +0.240 C ATOM 26 O LIG 1 6.147 -1.960 -2.126 0.00 0.00 -0.273 OA ATOM 27 C LIG 1 6.698 -0.153 -0.574 0.00 0.00 +0.163 C ATOM 28 C LIG 1 7.453 -0.006 0.748 0.00 0.00 +0.041 C ATOM 29 C LIG 1 7.364 -1.256 1.606 0.00 0.00 +0.098 C ENDBRANCH 10 27 ENDBRANCH 1 16 BRANCH 8 30 ATOM 30 C LIG 1 -3.402 3.945 0.277 0.00 0.00 +0.130 C ATOM 31 C LIG 1 -4.391 4.606 -0.710 0.00 0.00 +0.192 C ATOM 32 S LIG 1 -4.324 6.095 0.248 0.00 0.00 -0.027 S ATOM 33 O LIG 1 -5.649 6.596 0.540 0.00 0.00 -0.174 OA ATOM 34 O LIG 1 -3.225 6.945 -0.158 0.00 0.00 -0.174 OA ATOM 35 C LIG 1 -3.813 4.883 1.434 0.00 0.00 +0.192 C ENDBRANCH 8 30 BRANCH 7 36 ATOM 36 C LIG 1 -3.148 -2.234 1.021 0.00 0.00 +0.120 C BRANCH 36 37 ATOM 37 N LIG 1 -2.997 -3.175 -0.103 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 -3.926 -2.886 -1.208 0.00 0.00 +0.085 C ATOM 39 C LIG 1 -5.240 -3.562 -0.841 0.00 0.00 +0.017 C ATOM 40 C LIG 1 -4.862 -4.649 0.154 0.00 0.00 +0.017 C ATOM 41 C LIG 1 -3.351 -4.545 0.301 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 5