REMARK Name = BDB040977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.298 1.088 1.380 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.001 0.558 0.280 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.435 -0.241 -0.699 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.531 -0.811 -1.392 0.00 0.00 +0.083 A ATOM 5 N LIG 1 -3.699 -0.363 -0.903 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.037 -0.433 -0.829 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.754 0.668 -0.020 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.358 0.618 -0.021 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.100 0.885 1.366 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.794 0.921 2.386 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.357 -1.860 -0.391 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.063 -2.699 -1.278 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.419 -4.000 -0.909 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.079 -4.472 0.351 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.438 -5.710 0.718 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.385 -3.668 1.246 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.024 -2.369 0.879 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.332 1.586 0.343 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.690 1.236 0.335 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.655 2.183 0.682 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.272 3.485 1.017 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.925 3.846 0.996 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.955 2.902 0.647 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.188 0.426 0.141 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.498 0.205 1.084 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.093 0.860 -0.801 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.774 1.411 -1.853 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.526 0.653 -0.466 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.450 1.638 -0.847 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.813 1.481 -0.547 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.234 0.321 0.127 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.315 -0.658 0.506 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.955 -0.490 0.225 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.791 2.584 -0.875 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.546 3.166 -2.083 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.755 3.588 0.045 0.00 0.00 -0.166 F ATOM 37 F LIG 1 9.089 2.164 -0.917 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.571 2.697 3.288 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.916 1.335 2.692 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.528 -1.820 -2.504 0.00 0.00 +0.138 C BRANCH 40 41 ATOM 41 N LIG 1 -2.949 -3.112 -1.957 0.00 0.00 -0.314 NA ATOM 42 H LIG 1 -3.842 -2.956 -1.485 0.00 0.00 +0.122 HD ATOM 43 C LIG 1 -3.111 -4.096 -3.013 0.00 0.00 +0.101 C ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 8