REMARK Name = BDB061665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.301 0.999 0.356 0.00 0.00 +0.169 C ATOM 2 N LIG 1 -2.109 0.161 0.499 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.579 0.045 -0.364 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.305 0.263 1.620 0.00 0.00 +0.237 C ATOM 5 O LIG 1 -1.704 0.737 2.679 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 0.054 -0.441 1.464 0.00 0.00 +0.197 C ATOM 7 C LIG 1 -0.169 -1.957 1.536 0.00 0.00 +0.264 C ATOM 8 O LIG 1 -0.701 -2.353 2.819 0.00 0.00 -0.459 OA ATOM 9 C LIG 1 -1.978 -2.774 3.007 0.00 0.00 +0.340 C ATOM 10 O LIG 1 -2.519 -2.768 4.105 0.00 0.00 -0.245 OA ATOM 11 C LIG 1 -2.706 -3.320 1.840 0.00 0.00 +0.063 A ATOM 12 C LIG 1 -3.919 -2.748 1.393 0.00 0.00 -0.024 A ATOM 13 C LIG 1 -4.598 -3.410 0.353 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -4.071 -4.559 -0.246 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.870 -5.099 0.203 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -4.511 -1.545 2.100 0.00 0.00 +0.105 C ATOM 17 S LIG 1 -5.619 -0.467 1.124 0.00 0.00 -0.154 S ATOM 18 C LIG 1 -2.194 -4.491 1.257 0.00 0.00 +0.015 A ATOM 19 C LIG 1 -4.490 0.187 -0.169 0.00 0.00 +0.101 C ENDROOT BRANCH 1 22 ATOM 20 C LIG 1 -3.195 4.307 -1.624 0.00 0.00 +0.131 C ATOM 21 N LIG 1 -3.658 3.256 -0.732 0.00 0.00 -0.306 N ATOM 22 C LIG 1 -2.922 2.074 -0.693 0.00 0.00 +0.236 C ATOM 23 O LIG 1 -2.020 1.837 -1.509 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 -4.526 3.687 0.356 0.00 0.00 +0.131 C ENDBRANCH 1 22 BRANCH 6 25 ATOM 25 N LIG 1 0.613 -0.079 0.151 0.00 0.00 -0.300 N ATOM 26 H LIG 1 1.252 -0.768 -0.256 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 1.086 1.206 -0.049 0.00 0.00 +0.234 C ATOM 28 O LIG 1 0.990 2.088 0.804 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 1.858 1.430 -1.363 0.00 0.00 +0.162 C ATOM 30 N LIG 1 3.279 1.080 -1.341 0.00 0.00 -0.286 N ATOM 31 C LIG 1 3.658 -0.151 -0.792 0.00 0.00 +0.248 C ATOM 32 O LIG 1 2.913 -1.121 -0.683 0.00 0.00 -0.270 OA ATOM 33 C LIG 1 3.745 1.282 -2.705 0.00 0.00 +0.109 C ATOM 34 C LIG 1 2.550 0.897 -3.591 0.00 0.00 +0.021 C ATOM 35 C LIG 1 1.339 0.805 -2.649 0.00 0.00 +0.033 C BRANCH 31 36 ATOM 36 C LIG 1 5.059 -0.225 -0.319 0.00 0.00 +0.051 A ATOM 37 C LIG 1 5.612 0.762 0.508 0.00 0.00 +0.071 A ATOM 38 C LIG 1 6.965 0.702 0.861 0.00 0.00 +0.016 A ATOM 39 C LIG 1 7.749 -0.368 0.423 0.00 0.00 +0.001 A ATOM 40 C LIG 1 7.187 -1.376 -0.363 0.00 0.00 +0.001 A ATOM 41 C LIG 1 5.842 -1.309 -0.734 0.00 0.00 +0.014 A BRANCH 37 42 ATOM 42 C LIG 1 4.806 1.866 1.058 0.00 0.00 +0.338 C ATOM 43 O LIG 1 5.110 3.042 1.044 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 3.696 1.388 1.643 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 3.134 2.163 1.874 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 37 42 ENDBRANCH 31 36 ENDBRANCH 27 29 ENDBRANCH 6 25 TORSDOF 6