REMARK Name = BDB041997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.422 1.850 -0.516 0.00 0.00 -0.296 NA ATOM 2 C LIG 1 -0.470 0.490 0.060 0.00 0.00 +0.100 C ATOM 3 C LIG 1 -1.819 -0.259 -0.129 0.00 0.00 +0.100 C ATOM 4 N LIG 1 -2.945 0.665 -0.255 0.00 0.00 -0.289 NA ATOM 5 C LIG 1 -2.763 1.578 -1.393 0.00 0.00 +0.100 C ATOM 6 C LIG 1 -1.282 1.931 -1.704 0.00 0.00 +0.100 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.944 2.300 -0.800 0.00 0.00 +0.120 C BRANCH 7 13 ATOM 8 N LIG 1 4.758 0.305 0.620 0.00 0.00 -0.282 N ATOM 9 C LIG 1 4.876 1.067 1.773 0.00 0.00 +0.248 C ATOM 10 O LIG 1 5.764 1.032 2.603 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 3.705 1.948 1.820 0.00 0.00 +0.042 A ATOM 12 C LIG 1 2.955 1.746 0.659 0.00 0.00 -0.014 A ATOM 13 C LIG 1 1.784 2.465 0.446 0.00 0.00 -0.028 A ATOM 14 C LIG 1 1.402 3.384 1.445 0.00 0.00 +0.005 A ATOM 15 C LIG 1 2.172 3.574 2.608 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.346 2.849 2.804 0.00 0.00 +0.013 A ATOM 17 C LIG 1 3.627 0.723 -0.197 0.00 0.00 +0.145 C BRANCH 8 24 ATOM 18 O LIG 1 8.035 -2.469 -2.776 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 7.458 -1.917 -1.844 0.00 0.00 +0.219 C ATOM 20 N LIG 1 7.593 -0.570 -1.626 0.00 0.00 -0.255 N ATOM 21 H LIG 1 8.124 -0.083 -2.336 0.00 0.00 +0.158 HD ATOM 22 C LIG 1 6.695 0.220 -0.944 0.00 0.00 +0.240 C ATOM 23 O LIG 1 6.593 1.415 -1.211 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 5.857 -0.511 0.119 0.00 0.00 +0.163 C ATOM 25 C LIG 1 5.378 -1.841 -0.458 0.00 0.00 +0.041 C ATOM 26 C LIG 1 6.582 -2.674 -0.873 0.00 0.00 +0.098 C ENDBRANCH 8 24 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 4 27 ATOM 27 C LIG 1 -4.304 0.099 -0.141 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 C LIG 1 -4.730 -0.184 1.317 0.00 0.00 -0.026 A ATOM 29 C LIG 1 -4.012 0.335 2.414 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -4.434 0.107 3.727 0.00 0.00 +0.038 A ATOM 31 C LIG 1 -5.591 -0.622 3.958 0.00 0.00 +0.123 A ATOM 32 F LIG 1 -5.997 -0.838 5.216 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -6.342 -1.119 2.902 0.00 0.00 +0.038 A ATOM 34 C LIG 1 -5.920 -0.891 1.589 0.00 0.00 +0.008 A ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -4.572 -1.058 -1.117 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -5.238 -0.808 -2.332 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -5.487 -1.843 -3.235 0.00 0.00 +0.038 A ATOM 38 C LIG 1 -5.075 -3.134 -2.930 0.00 0.00 +0.123 A ATOM 39 F LIG 1 -5.315 -4.126 -3.798 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -4.420 -3.411 -1.738 0.00 0.00 +0.038 A ATOM 41 C LIG 1 -4.169 -2.378 -0.834 0.00 0.00 +0.008 A ENDBRANCH 27 35 ENDBRANCH 4 27 TORSDOF 6