REMARK Name = BDB037535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.768 1.776 0.681 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.887 0.383 0.636 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -3.081 -0.309 0.593 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.747 -1.669 0.846 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.412 -1.791 0.986 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -4.393 0.366 0.405 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -4.297 1.827 0.889 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.907 -0.601 0.571 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -2.951 2.529 0.570 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.933 3.744 0.331 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -3.681 -2.801 1.022 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.203 -4.095 0.857 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -4.086 -5.240 1.074 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -3.237 -6.448 0.654 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -2.287 -5.869 -0.383 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -1.980 -4.485 0.170 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -4.865 -2.609 1.306 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -4.539 -5.395 2.473 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -4.885 -5.564 3.569 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 -4.731 0.161 -1.071 0.00 0.00 -0.037 A ATOM 21 C LIG 1 -4.066 0.830 -2.116 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -4.426 0.609 -3.448 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -5.452 -0.277 -3.747 0.00 0.00 +0.123 A ATOM 24 F LIG 1 -5.790 -0.487 -5.026 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -6.124 -0.953 -2.739 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -5.763 -0.736 -1.407 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 0.385 -0.581 -0.021 0.00 0.00 +0.071 A ATOM 28 C LIG 1 1.322 -1.559 0.345 0.00 0.00 +0.073 A ATOM 29 C LIG 1 2.588 -1.559 -0.236 0.00 0.00 +0.123 A ATOM 30 C LIG 1 2.910 -0.629 -1.224 0.00 0.00 +0.046 A ATOM 31 C LIG 1 1.968 0.321 -1.620 0.00 0.00 +0.006 A ATOM 32 C LIG 1 0.705 0.344 -1.026 0.00 0.00 +0.028 A BRANCH 29 33 ATOM 33 O LIG 1 3.455 -2.545 0.147 0.00 0.00 -0.492 OA BRANCH 33 34 ATOM 34 C LIG 1 4.686 -2.035 0.684 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 5.841 -2.453 -0.223 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 7.214 -2.058 0.335 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 7.322 -0.625 0.655 0.00 0.00 -0.300 NA ATOM 38 C LIG 1 7.388 0.223 -0.558 0.00 0.00 +0.100 C ATOM 39 C LIG 1 8.753 0.898 -0.854 0.00 0.00 +0.100 C ATOM 40 N LIG 1 9.873 -0.015 -0.597 0.00 0.00 -0.293 NA ATOM 41 C LIG 1 9.876 -0.485 0.801 0.00 0.00 +0.100 C ATOM 42 C LIG 1 8.498 -0.369 1.511 0.00 0.00 +0.100 C BRANCH 40 43 ATOM 43 C LIG 1 11.136 0.545 -1.126 0.00 0.00 +0.108 C ATOM 44 C LIG 1 12.366 -0.298 -0.768 0.00 0.00 +0.181 C ATOM 45 O LIG 1 12.794 0.674 0.223 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 11.788 1.614 -0.240 0.00 0.00 +0.181 C ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 8 27 BRANCH 7 47 ATOM 47 N LIG 1 -5.396 2.681 0.428 0.00 0.00 -0.299 N ATOM 48 H LIG 1 -5.125 3.562 0.001 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 -6.675 2.519 0.904 0.00 0.00 +0.245 C ATOM 50 O LIG 1 -6.982 1.647 1.707 0.00 0.00 -0.270 OA BRANCH 49 51 ATOM 51 C LIG 1 -7.693 3.489 0.422 0.00 0.00 +0.037 A ATOM 52 C LIG 1 -8.817 3.728 1.225 0.00 0.00 +0.025 A ATOM 53 C LIG 1 -9.816 4.625 0.812 0.00 0.00 +0.056 A ATOM 54 C LIG 1 -9.680 5.265 -0.429 0.00 0.00 +0.012 A ATOM 55 C LIG 1 -8.569 5.021 -1.237 0.00 0.00 +0.001 A ATOM 56 C LIG 1 -7.577 4.132 -0.816 0.00 0.00 +0.013 A BRANCH 53 57 ATOM 57 C LIG 1 -11.029 4.859 1.679 0.00 0.00 +0.417 C ATOM 58 F LIG 1 -11.704 5.999 1.357 0.00 0.00 -0.166 F ATOM 59 F LIG 1 -10.722 4.971 3.001 0.00 0.00 -0.166 F ATOM 60 F LIG 1 -11.935 3.849 1.587 0.00 0.00 -0.166 F ENDBRANCH 53 57 ENDBRANCH 49 51 ENDBRANCH 7 47 BRANCH 1 62 ATOM 61 C LIG 1 -0.584 3.100 2.413 0.00 0.00 +0.025 C ATOM 62 C LIG 1 -0.548 2.521 1.000 0.00 0.00 +0.112 C ENDBRANCH 1 62 TORSDOF 14