REMARK Name = BDB038636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.718 1.315 -2.207 0.00 0.00 +0.217 A ATOM 2 N LIG 1 -2.524 1.280 -1.593 0.00 0.00 -0.198 NA ATOM 3 C LIG 1 -2.469 0.949 -0.292 0.00 0.00 +0.132 A ATOM 4 C LIG 1 -3.633 0.660 0.416 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -4.881 0.654 -0.229 0.00 0.00 -0.009 A ATOM 6 C LIG 1 -4.910 1.007 -1.579 0.00 0.00 +0.075 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -1.210 0.866 0.335 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.007 1.156 -0.283 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.271 1.565 -1.399 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.055 0.873 0.708 0.00 0.00 +0.042 A ATOM 11 C LIG 1 0.449 0.420 1.874 0.00 0.00 -0.018 A ATOM 12 C LIG 1 1.214 0.077 2.974 0.00 0.00 +0.006 A ATOM 13 C LIG 1 2.605 0.200 2.876 0.00 0.00 +0.005 A ATOM 14 C LIG 1 3.223 0.658 1.688 0.00 0.00 -0.033 A ATOM 15 C LIG 1 2.426 1.002 0.583 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -1.030 0.387 1.695 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 4.731 0.786 1.607 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 N LIG 1 5.335 -0.069 0.562 0.00 0.00 -0.298 NA ATOM 19 C LIG 1 5.229 -1.485 0.935 0.00 0.00 +0.105 C BRANCH 18 20 ATOM 20 C LIG 1 6.753 0.332 0.363 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 7.328 -0.221 -0.963 0.00 0.00 +0.079 C ATOM 22 C LIG 1 8.686 0.423 -1.382 0.00 0.00 +0.036 C ATOM 23 C LIG 1 9.408 -0.761 -0.722 0.00 0.00 +0.006 C ATOM 24 C LIG 1 8.109 -1.569 -0.874 0.00 0.00 +0.036 C BRANCH 21 25 ATOM 25 O LIG 1 6.315 -0.173 -1.998 0.00 0.00 -0.387 OA ATOM 26 H LIG 1 5.476 -0.240 -1.495 0.00 0.00 +0.210 HD ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 5 27 ATOM 27 C LIG 1 -6.115 0.265 0.488 0.00 0.00 -0.007 A ATOM 28 C LIG 1 -6.229 -0.948 1.220 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -7.413 -1.243 1.913 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -8.485 -0.363 1.864 0.00 0.00 +0.124 A ATOM 31 F LIG 1 -9.613 -0.661 2.521 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -8.405 0.819 1.144 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -7.227 1.133 0.464 0.00 0.00 +0.012 A BRANCH 28 34 ATOM 34 C LIG 1 -5.135 -1.913 1.305 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -4.697 -2.735 0.297 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -5.242 -2.885 -1.026 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -3.619 -3.404 0.791 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -3.404 -3.036 2.031 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -4.366 -2.110 2.361 0.00 0.00 -0.129 NA ENDBRANCH 28 34 ENDBRANCH 5 27 BRANCH 1 40 ATOM 40 O LIG 1 -3.801 1.655 -3.542 0.00 0.00 -0.477 OA BRANCH 40 42 ATOM 41 C LIG 1 -2.174 3.425 -3.930 0.00 0.00 +0.048 C ATOM 42 C LIG 1 -2.545 1.968 -4.154 0.00 0.00 +0.227 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 10