REMARK Name = BDB064640 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.099 1.724 1.061 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.001 1.304 1.751 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.184 1.352 2.748 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -3.015 2.214 1.728 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.469 0.729 -1.084 0.00 0.00 +0.221 C ATOM 6 N LIG 1 -3.536 1.745 -0.990 0.00 0.00 -0.287 N ATOM 7 C LIG 1 -2.159 1.673 -0.477 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -1.505 2.935 -1.050 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -2.657 3.935 -1.131 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.835 3.059 -1.538 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -5.543 0.916 -1.658 0.00 0.00 -0.275 OA BRANCH 9 12 ATOM 12 O LIG 1 -2.374 4.939 -2.091 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -1.692 5.522 -1.714 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -4.083 -0.613 -0.475 0.00 0.00 +0.140 C BRANCH 14 18 ATOM 15 C LIG 1 -8.267 -3.632 0.800 0.00 0.00 +0.073 C ATOM 16 C LIG 1 -7.132 -2.961 0.111 0.00 0.00 +0.075 A ATOM 17 S LIG 1 -6.182 -1.801 0.951 0.00 0.00 -0.077 S ATOM 18 C LIG 1 -5.233 -1.568 -0.458 0.00 0.00 +0.018 A ATOM 19 C LIG 1 -5.706 -2.385 -1.466 0.00 0.00 +0.122 A ATOM 20 N LIG 1 -6.777 -3.192 -1.135 0.00 0.00 -0.252 NA ENDBRANCH 14 18 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 21 ATOM 21 C LIG 1 0.194 0.533 1.365 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 C LIG 1 -0.167 -0.932 1.050 0.00 0.00 +0.231 C ATOM 23 O LIG 1 -1.230 -1.275 0.542 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 0.782 -1.868 1.344 0.00 0.00 -0.328 N ATOM 25 H LIG 1 0.586 -2.822 1.063 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 1.752 -1.627 1.513 0.00 0.00 +0.145 HD ENDBRANCH 21 22 BRANCH 21 27 ATOM 27 C LIG 1 1.048 1.173 0.261 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 2.466 0.650 0.214 0.00 0.00 -0.045 A ATOM 29 C LIG 1 2.864 -0.239 -0.791 0.00 0.00 +0.004 A ATOM 30 C LIG 1 4.167 -0.745 -0.814 0.00 0.00 +0.009 A ATOM 31 C LIG 1 5.107 -0.376 0.161 0.00 0.00 -0.018 A ATOM 32 C LIG 1 4.700 0.523 1.159 0.00 0.00 +0.009 A ATOM 33 C LIG 1 3.398 1.032 1.186 0.00 0.00 +0.004 A BRANCH 31 34 ATOM 34 C LIG 1 6.479 -0.910 0.133 0.00 0.00 -0.018 A ATOM 35 C LIG 1 7.040 -1.528 1.264 0.00 0.00 +0.008 A ATOM 36 C LIG 1 8.341 -2.037 1.238 0.00 0.00 +0.001 A ATOM 37 C LIG 1 9.107 -1.934 0.079 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.572 -1.324 -1.053 0.00 0.00 +0.001 A ATOM 39 C LIG 1 7.270 -0.817 -1.025 0.00 0.00 +0.008 A ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 2 21 TORSDOF 9