REMARK Name = BDB025845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.656 0.834 0.429 0.00 0.00 +0.015 A ATOM 2 C LIG 1 0.197 2.089 0.004 0.00 0.00 +0.133 A ATOM 3 F LIG 1 1.058 3.103 -0.178 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -1.152 2.329 -0.252 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -2.087 1.305 -0.086 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -1.639 0.036 0.353 0.00 0.00 +0.056 A ATOM 7 C LIG 1 -0.283 -0.193 0.606 0.00 0.00 +0.036 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -3.470 1.485 -0.319 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -4.156 2.200 0.787 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -5.093 3.343 0.289 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -5.840 3.908 1.505 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -6.032 2.887 -0.769 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -6.802 3.986 -1.357 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -5.345 2.102 -1.832 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -6.000 0.714 -1.871 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -3.805 1.978 -1.666 0.00 0.00 +0.123 C ENDBRANCH 5 8 BRANCH 1 20 ATOM 17 N LIG 1 4.913 0.283 0.830 0.00 0.00 -0.292 NA ATOM 18 C LIG 1 4.125 -0.927 0.572 0.00 0.00 +0.090 C ATOM 19 C LIG 1 2.757 -0.564 -0.038 0.00 0.00 +0.051 C ATOM 20 C LIG 1 2.088 0.584 0.680 0.00 0.00 -0.039 C ATOM 21 C LIG 1 2.787 1.343 1.544 0.00 0.00 -0.007 C ATOM 22 C LIG 1 4.252 1.143 1.817 0.00 0.00 +0.112 C BRANCH 17 23 ATOM 23 C LIG 1 6.337 0.043 1.136 0.00 0.00 +0.084 C ATOM 24 C LIG 1 6.584 -0.915 2.314 0.00 0.00 +0.029 C BRANCH 23 28 ATOM 25 C LIG 1 8.503 -0.851 -2.545 0.00 0.00 +0.120 A ATOM 26 C LIG 1 7.919 0.397 -2.330 0.00 0.00 +0.046 A ATOM 27 C LIG 1 7.228 0.664 -1.146 0.00 0.00 +0.009 A ATOM 28 C LIG 1 7.106 -0.312 -0.141 0.00 0.00 -0.030 A ATOM 29 C LIG 1 7.690 -1.565 -0.372 0.00 0.00 +0.009 A ATOM 30 C LIG 1 8.384 -1.832 -1.562 0.00 0.00 +0.046 A BRANCH 25 32 ATOM 31 C LIG 1 9.743 -2.245 -4.016 0.00 0.00 +0.277 C ATOM 32 O LIG 1 9.151 -0.982 -3.742 0.00 0.00 -0.495 OA ENDBRANCH 25 32 ENDBRANCH 23 28 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 6 33 ATOM 33 N LIG 1 -2.648 -0.939 0.491 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -3.566 -0.566 0.257 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 -2.529 -2.242 0.901 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -1.517 -2.827 1.261 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.839 -2.957 0.908 0.00 0.00 +0.065 A ATOM 38 C LIG 1 -4.434 -3.478 2.134 0.00 0.00 +0.073 A ATOM 39 C LIG 1 -5.621 -4.115 2.071 0.00 0.00 +0.083 A ATOM 40 C LIG 1 -6.310 -4.304 0.771 0.00 0.00 +0.249 A ATOM 41 O LIG 1 -7.386 -4.885 0.701 0.00 0.00 -0.268 OA ATOM 42 N LIG 1 -5.667 -3.786 -0.325 0.00 0.00 -0.328 N ATOM 43 H LIG 1 -6.135 -3.926 -1.214 0.00 0.00 +0.168 HD ATOM 44 C LIG 1 -4.461 -3.133 -0.270 0.00 0.00 +0.099 A BRANCH 38 45 ATOM 45 C LIG 1 -3.720 -3.255 3.434 0.00 0.00 +0.418 C ATOM 46 F LIG 1 -2.606 -4.014 3.556 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -3.363 -1.957 3.607 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -4.509 -3.569 4.499 0.00 0.00 -0.166 F ENDBRANCH 38 45 ENDBRANCH 35 37 ENDBRANCH 6 33 TORSDOF 8