REMARK Name = BDB043235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.676 -1.415 0.135 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.738 -1.875 0.182 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.622 -1.864 1.191 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.322 -1.462 -0.590 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.208 -1.214 -1.791 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.112 -2.085 -0.309 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.776 -0.809 -0.908 0.00 0.00 +0.144 C BRANCH 7 8 ATOM 8 O LIG 1 2.330 -0.570 -2.249 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 1.355 -0.676 -2.264 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 2.585 0.484 -0.093 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 S LIG 1 2.925 0.399 1.707 0.00 0.00 -0.149 S BRANCH 11 12 ATOM 12 C LIG 1 4.685 -0.083 1.713 0.00 0.00 +0.165 C BRANCH 12 18 ATOM 13 C LIG 1 8.059 5.267 3.538 0.00 0.00 +0.105 C ATOM 14 N LIG 1 7.753 3.848 3.375 0.00 0.00 -0.302 NA ATOM 15 C LIG 1 8.191 3.334 2.060 0.00 0.00 +0.103 C ATOM 16 C LIG 1 7.063 2.883 1.111 0.00 0.00 +0.123 C ATOM 17 N LIG 1 6.139 1.948 1.758 0.00 0.00 -0.298 N ATOM 18 C LIG 1 5.567 0.935 1.007 0.00 0.00 +0.225 C ATOM 19 O LIG 1 5.759 0.835 -0.208 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 5.891 2.179 3.186 0.00 0.00 +0.123 C ATOM 21 C LIG 1 6.327 3.585 3.638 0.00 0.00 +0.103 C ENDBRANCH 12 18 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 2.143 -3.310 -1.256 0.00 0.00 +0.028 C BRANCH 22 23 ATOM 23 C LIG 1 3.543 -3.750 -1.746 0.00 0.00 -0.009 C ATOM 24 C LIG 1 3.425 -4.909 -2.757 0.00 0.00 +0.003 C ATOM 25 C LIG 1 3.042 -6.237 -2.105 0.00 0.00 +0.000 C ATOM 26 C LIG 1 3.983 -6.598 -0.959 0.00 0.00 +0.000 C ATOM 27 C LIG 1 4.107 -5.467 0.058 0.00 0.00 +0.000 C ATOM 28 C LIG 1 4.500 -4.152 -0.612 0.00 0.00 +0.003 C ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 29 ATOM 29 N LIG 1 -2.578 -0.538 -0.600 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -2.511 -0.554 -1.613 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -3.665 0.045 0.009 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -3.911 -0.122 1.204 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.556 0.899 -0.914 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 N LIG 1 -5.714 1.340 -0.151 0.00 0.00 -0.269 N ATOM 35 H LIG 1 -5.691 1.248 0.859 0.00 0.00 +0.153 HD ATOM 36 C LIG 1 -6.888 1.699 -0.730 0.00 0.00 +0.401 C ATOM 37 O LIG 1 -7.069 1.778 -1.934 0.00 0.00 -0.226 OA BRANCH 36 38 ATOM 38 O LIG 1 -7.798 1.946 0.238 0.00 0.00 -0.445 OA BRANCH 38 39 ATOM 39 C LIG 1 -9.156 2.331 -0.103 0.00 0.00 +0.107 C ATOM 40 C LIG 1 -9.875 2.463 1.249 0.00 0.00 +0.055 C ATOM 41 C LIG 1 -9.180 3.692 -0.806 0.00 0.00 +0.055 C ATOM 42 C LIG 1 -9.860 1.248 -0.927 0.00 0.00 +0.055 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 43 ATOM 43 C LIG 1 -3.790 2.059 -1.578 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 C LIG 1 -3.074 2.986 -0.619 0.00 0.00 -0.045 A ATOM 45 C LIG 1 -1.694 2.857 -0.400 0.00 0.00 +0.004 A ATOM 46 C LIG 1 -1.036 3.704 0.495 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -1.749 4.689 1.176 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -3.119 4.830 0.961 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -3.778 3.984 0.068 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 33 43 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 -2.231 -2.840 0.315 0.00 0.00 +0.086 C BRANCH 50 51 ATOM 51 C LIG 1 -2.729 -3.476 -0.946 0.00 0.00 +0.038 A ATOM 52 N LIG 1 -1.941 -3.770 -2.036 0.00 0.00 -0.348 N ATOM 53 H LIG 1 -0.959 -3.561 -2.155 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 -2.745 -4.333 -2.986 0.00 0.00 +0.196 A ATOM 55 N LIG 1 -3.986 -4.430 -2.571 0.00 0.00 -0.244 NA ATOM 56 C LIG 1 -3.988 -3.908 -1.305 0.00 0.00 +0.133 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 19