REMARK Name = BDB037311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.087 -2.205 -0.046 0.00 0.00 -0.254 N ATOM 2 C LIG 1 0.117 -1.484 0.049 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.209 -0.110 -0.063 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.583 0.170 -0.232 0.00 0.00 +0.086 A ATOM 5 N LIG 1 2.306 -0.954 -0.176 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -0.978 0.774 -0.149 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.133 -0.001 -0.800 0.00 0.00 +0.172 C ATOM 8 N LIG 1 1.433 -1.913 0.241 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.260 -1.474 -0.333 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.382 -2.000 -0.327 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.224 1.302 1.260 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.171 2.694 1.473 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.412 3.240 2.735 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.713 2.399 3.797 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.947 2.921 5.008 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.782 1.025 3.618 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.544 0.477 2.355 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 1.963 -3.059 0.883 0.00 0.00 +0.067 A ATOM 19 C LIG 1 3.213 -3.554 0.483 0.00 0.00 +0.028 A ATOM 20 C LIG 1 3.757 -4.670 1.120 0.00 0.00 +0.002 A ATOM 21 C LIG 1 3.071 -5.277 2.171 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.850 -4.758 2.601 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.302 -3.642 1.967 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.442 0.649 -0.670 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.220 0.028 -0.463 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.687 1.891 -1.205 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -2.828 2.557 -1.771 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.077 2.404 -1.071 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.887 2.054 0.020 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.187 2.576 0.136 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.656 3.459 -0.850 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.849 3.811 -1.931 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.560 3.289 -2.040 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -8.054 2.238 1.325 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -9.345 1.974 0.980 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -8.106 3.253 2.230 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.621 1.144 2.014 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.978 -4.255 1.088 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.210 -3.663 -0.088 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 2.239 1.483 -0.524 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 2.232 1.715 -1.954 0.00 0.00 -0.299 N ATOM 42 H LIG 1 1.381 2.039 -2.394 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 3.152 1.234 -2.845 0.00 0.00 +0.289 C ATOM 44 O LIG 1 2.962 1.323 -4.054 0.00 0.00 -0.261 OA BRANCH 43 45 ATOM 45 C LIG 1 4.366 0.622 -2.358 0.00 0.00 -0.007 C ATOM 46 C LIG 1 5.363 0.103 -1.932 0.00 0.00 -0.077 C BRANCH 46 47 ATOM 47 C LIG 1 6.561 -0.551 -1.390 0.00 0.00 +0.173 C BRANCH 47 48 ATOM 48 N LIG 1 7.809 0.204 -1.567 0.00 0.00 -0.298 NA ATOM 49 C LIG 1 8.155 0.389 -2.975 0.00 0.00 +0.105 C ATOM 50 C LIG 1 7.799 1.478 -0.852 0.00 0.00 +0.105 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 11