REMARK Name = BDB041896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.853 2.057 -0.322 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.679 2.706 0.084 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.533 2.055 0.503 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.751 3.062 1.096 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -1.318 4.265 0.990 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.385 0.581 0.347 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.767 -0.062 0.550 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.361 4.065 0.134 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.841 0.646 -0.325 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.706 -0.014 -0.914 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.269 0.130 1.270 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.029 -0.031 0.747 0.00 0.00 +0.009 A ATOM 13 C LIG 1 2.102 -0.435 1.557 0.00 0.00 -0.033 A ATOM 14 C LIG 1 1.870 -0.670 2.917 0.00 0.00 +0.005 A ATOM 15 C LIG 1 0.593 -0.517 3.451 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -0.468 -0.119 2.636 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 3.492 -0.593 0.971 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 N LIG 1 4.079 -1.923 1.199 0.00 0.00 -0.298 NA ATOM 19 C LIG 1 3.364 -2.974 0.476 0.00 0.00 +0.105 C BRANCH 18 20 ATOM 20 C LIG 1 5.521 -1.941 0.937 0.00 0.00 +0.112 C BRANCH 20 21 ATOM 21 C LIG 1 5.933 -1.626 -0.472 0.00 0.00 -0.007 C ATOM 22 C LIG 1 6.699 -0.578 -0.817 0.00 0.00 +0.064 C BRANCH 22 23 ATOM 23 C LIG 1 7.017 -0.332 -2.251 0.00 0.00 +0.239 C ATOM 24 N LIG 1 8.159 0.405 -2.522 0.00 0.00 -0.304 N ATOM 25 C LIG 1 8.397 0.839 -3.889 0.00 0.00 +0.132 C ATOM 26 C LIG 1 9.148 0.824 -1.540 0.00 0.00 +0.132 C ATOM 27 O LIG 1 6.266 -0.762 -3.124 0.00 0.00 -0.271 OA ENDBRANCH 22 23 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 28 ATOM 28 C LIG 1 -2.792 5.150 -0.678 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -2.631 6.463 -0.212 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -3.015 7.542 -1.010 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -3.538 7.318 -2.283 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -3.666 6.016 -2.767 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -3.285 4.932 -1.973 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 -2.771 -1.495 0.226 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -3.037 -1.728 -0.724 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -3.042 -2.436 1.197 0.00 0.00 +0.245 C ATOM 37 O LIG 1 -3.175 -2.167 2.385 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.209 -3.839 0.727 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -3.998 -4.710 1.492 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -4.183 -6.044 1.097 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -3.551 -6.498 -0.071 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -2.753 -5.638 -0.828 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -2.579 -4.312 -0.430 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -5.030 -6.969 1.937 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -5.320 -8.148 1.317 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -4.428 -7.304 3.111 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -6.231 -6.422 2.272 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -6.108 2.463 0.620 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -5.153 2.690 -0.548 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 11