REMARK Name = BDB046312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.275 0.111 1.000 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.220 1.545 1.369 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.182 1.631 2.304 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 1.178 1.885 1.463 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.720 -0.046 -0.477 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 1.862 0.791 -0.715 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 1.526 1.698 -0.576 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 1.068 -1.476 -0.920 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 2.313 -2.095 -0.230 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 3.184 -2.769 -1.296 0.00 0.00 +0.216 C ATOM 11 N LIG 1 4.545 -2.677 -1.220 0.00 0.00 -0.315 N ATOM 12 H LIG 1 4.963 -3.114 -2.034 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 2.704 -3.454 -2.202 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 5.298 -1.615 -0.574 0.00 0.00 +0.110 C BRANCH 14 15 ATOM 15 C LIG 1 6.831 -1.841 -0.575 0.00 0.00 -0.018 C ATOM 16 C LIG 1 7.379 -1.881 -2.014 0.00 0.00 +0.012 C ATOM 17 C LIG 1 7.160 -3.183 0.114 0.00 0.00 +0.012 C BRANCH 15 18 ATOM 18 C LIG 1 7.529 -0.710 0.243 0.00 0.00 +0.023 C BRANCH 18 19 ATOM 19 C LIG 1 7.387 0.710 -0.333 0.00 0.00 +0.085 C BRANCH 19 20 ATOM 20 N LIG 1 8.089 1.698 0.501 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 7.361 2.045 1.742 0.00 0.00 +0.112 C ATOM 22 C LIG 1 6.630 3.397 1.673 0.00 0.00 +0.175 C ATOM 23 O LIG 1 7.506 4.500 1.406 0.00 0.00 -0.377 OA ATOM 24 C LIG 1 8.655 4.127 0.630 0.00 0.00 +0.175 C ATOM 25 C LIG 1 8.387 2.921 -0.281 0.00 0.00 +0.112 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 26 ATOM 26 C LIG 1 1.945 -3.096 0.905 0.00 0.00 -0.005 C ATOM 27 C LIG 1 1.294 -4.397 0.417 0.00 0.00 +0.008 C ATOM 28 C LIG 1 3.151 -3.434 1.787 0.00 0.00 +0.008 C ENDBRANCH 9 26 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 29 ATOM 29 C LIG 1 -1.069 -0.577 1.333 0.00 0.00 +0.025 C BRANCH 29 30 ATOM 30 C LIG 1 -2.317 0.001 0.590 0.00 0.00 -0.003 C BRANCH 30 31 ATOM 31 C LIG 1 -2.825 -1.014 -0.484 0.00 0.00 -0.014 C ATOM 32 C LIG 1 -3.556 -2.229 0.093 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -3.677 -0.364 -1.578 0.00 0.00 +0.007 C ENDBRANCH 30 31 BRANCH 30 34 ATOM 34 C LIG 1 -3.368 0.431 1.650 0.00 0.00 +0.039 C BRANCH 34 39 ATOM 35 C LIG 1 -6.909 1.508 0.711 0.00 0.00 +0.162 A ATOM 36 C LIG 1 -6.688 2.793 0.185 0.00 0.00 +0.162 A ATOM 37 C LIG 1 -5.383 3.294 0.131 0.00 0.00 +0.049 A ATOM 38 C LIG 1 -4.311 2.529 0.601 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -4.524 1.255 1.138 0.00 0.00 -0.043 A ATOM 40 C LIG 1 -5.835 0.763 1.211 0.00 0.00 +0.053 A BRANCH 36 41 ATOM 41 O LIG 1 -7.796 3.461 -0.270 0.00 0.00 -0.491 OA ATOM 42 C LIG 1 -7.636 4.820 -0.644 0.00 0.00 +0.277 C ENDBRANCH 36 41 BRANCH 35 43 ATOM 43 O LIG 1 -8.209 1.060 0.741 0.00 0.00 -0.488 OA BRANCH 43 44 ATOM 44 C LIG 1 -8.380 -0.348 0.596 0.00 0.00 +0.231 C BRANCH 44 45 ATOM 45 C LIG 1 -9.805 -0.670 0.140 0.00 0.00 +0.069 C BRANCH 45 46 ATOM 46 C LIG 1 -10.132 -0.064 -1.224 0.00 0.00 +0.163 C BRANCH 46 48 ATOM 47 C LIG 1 -10.710 1.962 -2.282 0.00 0.00 +0.193 C ATOM 48 O LIG 1 -10.636 1.258 -1.051 0.00 0.00 -0.383 OA ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 34 39 ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 23