REMARK Name = BDB000403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.162 0.536 0.330 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.140 0.235 1.390 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 1.900 0.924 1.330 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.675 0.443 2.280 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.684 0.090 -1.054 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 0.652 -1.426 -1.396 0.00 0.00 -0.003 C BRANCH 6 7 ATOM 7 C LIG 1 0.593 -1.633 -2.946 0.00 0.00 -0.014 C ATOM 8 C LIG 1 1.746 -1.014 -3.741 0.00 0.00 +0.007 C ATOM 9 C LIG 1 0.397 -3.099 -3.342 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 1.664 -2.316 -0.621 0.00 0.00 +0.039 C BRANCH 10 11 ATOM 11 C LIG 1 3.138 -2.207 -0.935 0.00 0.00 -0.043 A ATOM 12 C LIG 1 3.889 -1.110 -0.495 0.00 0.00 +0.053 A ATOM 13 C LIG 1 5.254 -0.987 -0.786 0.00 0.00 +0.162 A ATOM 14 C LIG 1 5.897 -2.001 -1.520 0.00 0.00 +0.162 A ATOM 15 C LIG 1 5.164 -3.117 -1.933 0.00 0.00 +0.049 A ATOM 16 C LIG 1 3.800 -3.220 -1.636 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 7.234 -1.811 -1.773 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 7.917 -2.825 -2.496 0.00 0.00 +0.277 C ENDBRANCH 14 17 BRANCH 13 19 ATOM 19 O LIG 1 6.034 0.079 -0.411 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 5.468 1.092 0.421 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 4.757 2.151 -0.420 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 4.119 3.231 0.442 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 O LIG 1 3.092 2.650 1.248 0.00 0.00 -0.383 OA ATOM 24 C LIG 1 2.463 3.628 2.070 0.00 0.00 +0.193 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -1.238 -0.017 0.746 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 O LIG 1 -1.558 0.584 2.010 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -2.219 0.008 2.451 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -2.328 0.319 -0.290 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -3.772 -0.170 -0.035 0.00 0.00 +0.080 C BRANCH 29 32 ATOM 30 N LIG 1 -4.802 1.617 1.265 0.00 0.00 -0.304 N ATOM 31 H LIG 1 -4.980 2.035 0.356 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -4.311 0.332 1.305 0.00 0.00 +0.217 C ATOM 33 O LIG 1 -4.245 -0.327 2.339 0.00 0.00 -0.275 OA BRANCH 30 34 ATOM 34 C LIG 1 -5.591 2.180 2.358 0.00 0.00 +0.158 C BRANCH 34 35 ATOM 35 C LIG 1 -6.929 2.646 1.740 0.00 0.00 +0.231 C ATOM 36 O LIG 1 -7.102 2.782 0.528 0.00 0.00 -0.274 OA ATOM 37 N LIG 1 -7.929 2.949 2.620 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -8.826 3.203 2.224 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 -7.904 2.667 3.589 0.00 0.00 +0.145 HD ENDBRANCH 34 35 BRANCH 34 41 ATOM 40 C LIG 1 -3.705 2.915 3.894 0.00 0.00 +0.006 C ATOM 41 C LIG 1 -4.878 3.363 3.024 0.00 0.00 +0.028 C ENDBRANCH 34 41 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 42 ATOM 42 C LIG 1 -4.039 -1.676 -0.311 0.00 0.00 -0.005 C ATOM 43 C LIG 1 -5.535 -2.001 -0.173 0.00 0.00 +0.008 C ATOM 44 C LIG 1 -3.221 -2.683 0.495 0.00 0.00 +0.008 C ENDBRANCH 29 42 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 21