REMARK Name = BDB000402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.519 -0.698 0.088 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.179 -1.037 -1.299 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -2.012 -1.334 -1.805 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.828 -0.213 -1.782 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.252 -0.463 0.956 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 0.501 0.894 0.902 0.00 0.00 -0.003 C BRANCH 6 7 ATOM 7 C LIG 1 1.370 1.089 2.192 0.00 0.00 -0.014 C ATOM 8 C LIG 1 2.436 0.020 2.445 0.00 0.00 +0.007 C ATOM 9 C LIG 1 1.994 2.485 2.280 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 1.207 1.234 -0.436 0.00 0.00 +0.039 C BRANCH 10 15 ATOM 11 C LIG 1 4.840 0.443 -1.281 0.00 0.00 +0.162 A ATOM 12 C LIG 1 4.791 -0.905 -1.656 0.00 0.00 +0.162 A ATOM 13 C LIG 1 3.559 -1.559 -1.613 0.00 0.00 +0.049 A ATOM 14 C LIG 1 2.401 -0.875 -1.214 0.00 0.00 +0.007 A ATOM 15 C LIG 1 2.446 0.472 -0.840 0.00 0.00 -0.043 A ATOM 16 C LIG 1 3.682 1.131 -0.905 0.00 0.00 +0.053 A BRANCH 12 17 ATOM 17 O LIG 1 5.972 -1.474 -2.054 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 5.944 -2.849 -2.412 0.00 0.00 +0.277 C ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 6.005 1.167 -1.332 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 6.803 0.906 -0.167 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 7.989 1.866 -0.205 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 8.891 1.724 1.013 0.00 0.00 +0.163 C BRANCH 22 24 ATOM 23 C LIG 1 10.365 0.003 0.285 0.00 0.00 +0.193 C ATOM 24 O LIG 1 9.360 0.391 1.213 0.00 0.00 -0.383 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 10 15 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -2.564 0.451 0.190 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 O LIG 1 -2.147 1.562 -0.619 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -2.301 1.325 -1.550 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -3.988 0.078 -0.260 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -4.702 -1.003 0.577 0.00 0.00 +0.080 C BRANCH 29 30 ATOM 30 C LIG 1 -6.025 -1.395 -0.089 0.00 0.00 +0.217 C ATOM 31 N LIG 1 -6.959 -0.394 -0.226 0.00 0.00 -0.304 N ATOM 32 H LIG 1 -6.606 0.555 -0.238 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -6.230 -2.546 -0.470 0.00 0.00 -0.275 OA BRANCH 31 34 ATOM 34 C LIG 1 -8.131 -0.616 -1.064 0.00 0.00 +0.156 C ATOM 35 C LIG 1 -9.283 0.275 -0.623 0.00 0.00 +0.038 C BRANCH 34 36 ATOM 36 C LIG 1 -7.746 -0.293 -2.519 0.00 0.00 +0.231 C ATOM 37 O LIG 1 -6.788 0.412 -2.830 0.00 0.00 -0.274 OA ATOM 38 N LIG 1 -8.585 -0.789 -3.478 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -9.138 -1.615 -3.289 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -8.270 -0.668 -4.431 0.00 0.00 +0.145 HD ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 29 30 BRANCH 29 41 ATOM 41 C LIG 1 -4.833 -0.687 2.090 0.00 0.00 -0.005 C ATOM 42 C LIG 1 -5.503 0.647 2.426 0.00 0.00 +0.008 C ATOM 43 C LIG 1 -5.534 -1.824 2.844 0.00 0.00 +0.008 C ENDBRANCH 29 41 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 20