REMARK Name = BDB028905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.003 -1.063 -2.093 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.958 -0.160 -1.719 0.00 0.00 +0.151 A ATOM 3 C LIG 1 -2.040 -0.851 -1.234 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.208 -0.090 -0.855 0.00 0.00 +0.265 A ATOM 5 N LIG 1 -3.067 1.295 -1.059 0.00 0.00 -0.284 N ATOM 6 C LIG 1 -1.854 1.875 -1.453 0.00 0.00 +0.200 A ATOM 7 C LIG 1 -4.279 2.079 -0.915 0.00 0.00 +0.155 C ATOM 8 O LIG 1 -4.223 -0.612 -0.400 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -1.717 -2.236 -1.258 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -0.807 1.174 -1.819 0.00 0.00 -0.198 NA ATOM 11 C LIG 1 -0.443 -2.332 -1.799 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -2.482 -3.400 -0.843 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -2.575 -4.526 -1.674 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -3.307 -5.663 -1.287 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -3.954 -5.660 -0.044 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -3.858 -4.535 0.787 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -4.644 -4.525 2.327 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -3.127 -3.415 0.396 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -3.331 -6.804 -2.251 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -2.699 -6.771 -3.301 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -4.080 -7.896 -1.931 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -4.579 -7.949 -1.049 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -4.088 -8.685 -2.562 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -4.681 -6.749 0.378 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -5.049 -6.525 1.256 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 N LIG 1 -1.674 3.236 -1.494 0.00 0.00 -0.311 N ATOM 27 H LIG 1 -0.746 3.391 -1.885 0.00 0.00 +0.149 HD BRANCH 26 28 ATOM 28 C LIG 1 -1.835 4.087 -0.323 0.00 0.00 +0.139 C BRANCH 28 29 ATOM 29 C LIG 1 -0.985 3.635 0.842 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -1.554 2.883 1.884 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -0.778 2.477 2.970 0.00 0.00 +0.038 A ATOM 32 C LIG 1 0.566 2.821 3.017 0.00 0.00 +0.123 A ATOM 33 F LIG 1 1.304 2.435 4.066 0.00 0.00 -0.205 F ATOM 34 C LIG 1 1.154 3.551 1.991 0.00 0.00 +0.038 A ATOM 35 C LIG 1 0.382 3.952 0.899 0.00 0.00 +0.008 A ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 6 26 BRANCH 1 36 ATOM 36 C LIG 1 1.258 -0.735 -2.738 0.00 0.00 +0.219 C BRANCH 36 39 ATOM 37 N LIG 1 2.180 -0.116 -0.548 0.00 0.00 -0.283 N ATOM 38 H LIG 1 1.476 -0.759 -0.195 0.00 0.00 +0.155 HD ATOM 39 C LIG 1 2.208 0.116 -1.912 0.00 0.00 +0.237 C ATOM 40 O LIG 1 2.999 0.868 -2.483 0.00 0.00 -0.274 OA BRANCH 37 46 ATOM 41 C LIG 1 4.719 1.990 1.242 0.00 0.00 +0.123 A ATOM 42 N LIG 1 4.514 1.595 2.518 0.00 0.00 -0.239 NA ATOM 43 C LIG 1 3.566 0.661 2.763 0.00 0.00 +0.134 A ATOM 44 C LIG 1 2.784 0.080 1.782 0.00 0.00 +0.080 A ATOM 45 CL LIG 1 1.597 -1.094 2.218 0.00 0.00 -0.080 Cl ATOM 46 C LIG 1 2.981 0.479 0.459 0.00 0.00 +0.057 A ATOM 47 C LIG 1 3.953 1.450 0.202 0.00 0.00 +0.068 A BRANCH 41 49 ATOM 48 C LIG 1 6.622 2.650 -0.081 0.00 0.00 +0.130 C ATOM 49 N LIG 1 5.673 2.993 0.978 0.00 0.00 -0.321 N ATOM 50 C LIG 1 6.288 3.541 2.186 0.00 0.00 +0.130 C ENDBRANCH 41 49 ENDBRANCH 37 46 ENDBRANCH 36 39 ENDBRANCH 1 36 TORSDOF 10