REMARK Name = BDB053490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.078 0.870 -1.119 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.068 2.034 -1.954 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 0.921 2.486 -1.850 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -1.359 0.327 -1.006 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 -2.277 1.128 -0.044 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 -3.611 0.380 0.083 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -4.213 0.497 1.321 0.00 0.00 -0.315 N ATOM 8 H LIG 1 -3.645 0.815 2.094 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -4.119 -0.238 -0.848 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.448 -0.213 1.615 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 -6.278 0.418 2.760 0.00 0.00 -0.004 C ATOM 12 C LIG 1 -5.514 0.307 4.095 0.00 0.00 +0.014 C ATOM 13 C LIG 1 -6.557 1.907 2.480 0.00 0.00 +0.014 C BRANCH 11 14 ATOM 14 C LIG 1 -7.620 -0.343 2.920 0.00 0.00 +0.112 C BRANCH 14 15 ATOM 15 N LIG 1 -8.441 -0.322 1.723 0.00 0.00 -0.314 N ATOM 16 H LIG 1 -8.811 0.567 1.414 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -8.653 -1.445 0.948 0.00 0.00 +0.218 C ATOM 18 O LIG 1 -8.234 -2.551 1.274 0.00 0.00 -0.275 OA BRANCH 17 19 ATOM 19 C LIG 1 -9.438 -1.200 -0.354 0.00 0.00 +0.039 C ATOM 20 C LIG 1 -10.823 -0.617 -0.036 0.00 0.00 +0.020 C ATOM 21 C LIG 1 -9.623 -2.533 -1.098 0.00 0.00 +0.020 C ATOM 22 C LIG 1 -8.652 -0.238 -1.258 0.00 0.00 +0.020 C ENDBRANCH 17 19 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -2.488 2.620 -0.420 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -3.160 2.821 -1.782 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -3.263 3.400 0.647 0.00 0.00 +0.008 C ENDBRANCH 5 23 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 C LIG 1 1.068 -0.180 -1.710 0.00 0.00 +0.080 C BRANCH 26 27 ATOM 27 N LIG 1 0.595 -0.636 -3.027 0.00 0.00 -0.325 NA ATOM 28 H LIG 1 1.345 -1.068 -3.558 0.00 0.00 +0.119 HD ATOM 29 H LIG 1 0.281 0.180 -3.558 0.00 0.00 +0.119 HD ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 2.510 0.358 -1.886 0.00 0.00 +0.025 C BRANCH 30 31 ATOM 31 C LIG 1 3.201 0.893 -0.607 0.00 0.00 -0.003 C BRANCH 31 32 ATOM 32 C LIG 1 3.306 -0.164 0.533 0.00 0.00 -0.014 C ATOM 33 C LIG 1 4.001 -1.474 0.156 0.00 0.00 +0.007 C ATOM 34 C LIG 1 3.929 0.406 1.810 0.00 0.00 +0.007 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 4.494 1.686 -0.945 0.00 0.00 +0.039 C BRANCH 35 40 ATOM 36 C LIG 1 7.901 0.015 -1.364 0.00 0.00 +0.162 A ATOM 37 C LIG 1 7.909 -0.322 -2.726 0.00 0.00 +0.162 A ATOM 38 C LIG 1 6.776 -0.032 -3.489 0.00 0.00 +0.049 A ATOM 39 C LIG 1 5.667 0.603 -2.915 0.00 0.00 +0.007 A ATOM 40 C LIG 1 5.661 0.958 -1.564 0.00 0.00 -0.043 A ATOM 41 C LIG 1 6.802 0.679 -0.804 0.00 0.00 +0.053 A BRANCH 37 42 ATOM 42 O LIG 1 9.046 -0.901 -3.224 0.00 0.00 -0.491 OA ATOM 43 C LIG 1 9.130 -1.078 -4.632 0.00 0.00 +0.277 C ENDBRANCH 37 42 BRANCH 36 44 ATOM 44 O LIG 1 8.935 -0.203 -0.488 0.00 0.00 -0.488 OA BRANCH 44 45 ATOM 45 C LIG 1 9.463 -1.531 -0.520 0.00 0.00 +0.231 C BRANCH 45 46 ATOM 46 C LIG 1 9.857 -1.926 0.898 0.00 0.00 +0.069 C BRANCH 46 47 ATOM 47 C LIG 1 8.648 -1.988 1.823 0.00 0.00 +0.163 C BRANCH 47 49 ATOM 48 C LIG 1 7.990 -2.572 4.009 0.00 0.00 +0.193 C ATOM 49 O LIG 1 9.079 -2.454 3.103 0.00 0.00 -0.383 OA ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 36 44 ENDBRANCH 35 40 ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 23