REMARK Name = BDB000382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.234 0.309 1.396 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.068 1.628 1.985 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.251 2.314 1.255 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.922 1.569 2.541 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.627 0.370 0.692 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 2.240 -0.920 0.592 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 1.744 -1.449 -0.053 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 1.649 1.075 -0.673 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 2.991 0.992 -1.431 0.00 0.00 +0.074 C ATOM 10 C LIG 1 2.868 1.705 -2.780 0.00 0.00 +0.017 C BRANCH 9 11 ATOM 11 C LIG 1 4.148 1.588 -0.631 0.00 0.00 +0.216 C ATOM 12 N LIG 1 4.681 0.720 0.297 0.00 0.00 -0.315 N ATOM 13 H LIG 1 4.165 -0.134 0.504 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 4.555 2.733 -0.796 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 5.729 1.122 1.211 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 7.111 1.138 0.559 0.00 0.00 +0.022 C BRANCH 16 17 ATOM 17 C LIG 1 7.562 -0.257 0.111 0.00 0.00 +0.043 C BRANCH 17 18 ATOM 18 C LIG 1 8.948 -0.232 -0.528 0.00 0.00 +0.232 C BRANCH 18 19 ATOM 19 O LIG 1 9.910 0.174 0.454 0.00 0.00 -0.465 OA BRANCH 19 20 ATOM 20 C LIG 1 11.187 0.244 -0.013 0.00 0.00 +0.304 C ATOM 21 O LIG 1 11.545 -0.024 -1.150 0.00 0.00 -0.251 OA ATOM 22 C LIG 1 12.107 0.688 1.083 0.00 0.00 +0.136 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 -0.985 -0.096 0.531 0.00 0.00 +0.025 C BRANCH 23 24 ATOM 24 C LIG 1 -0.982 -1.506 -0.107 0.00 0.00 -0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -0.791 -2.660 0.924 0.00 0.00 -0.014 C ATOM 26 C LIG 1 -1.801 -2.694 2.073 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -0.707 -4.036 0.256 0.00 0.00 +0.007 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 -2.148 -1.677 -1.127 0.00 0.00 +0.039 C BRANCH 28 33 ATOM 29 C LIG 1 -5.518 -0.331 0.095 0.00 0.00 +0.162 A ATOM 30 C LIG 1 -6.258 -1.519 0.239 0.00 0.00 +0.162 A ATOM 31 C LIG 1 -5.657 -2.742 -0.072 0.00 0.00 +0.049 A ATOM 32 C LIG 1 -4.331 -2.788 -0.512 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -3.574 -1.618 -0.635 0.00 0.00 -0.043 A ATOM 34 C LIG 1 -4.189 -0.390 -0.347 0.00 0.00 +0.053 A BRANCH 30 35 ATOM 35 O LIG 1 -7.549 -1.378 0.686 0.00 0.00 -0.491 OA ATOM 36 C LIG 1 -8.352 -2.547 0.750 0.00 0.00 +0.277 C ENDBRANCH 30 35 BRANCH 29 37 ATOM 37 O LIG 1 -6.179 0.829 0.410 0.00 0.00 -0.488 OA BRANCH 37 38 ATOM 38 C LIG 1 -5.508 2.070 0.205 0.00 0.00 +0.231 C BRANCH 38 39 ATOM 39 C LIG 1 -6.465 3.211 0.555 0.00 0.00 +0.069 C BRANCH 39 40 ATOM 40 C LIG 1 -7.391 3.598 -0.600 0.00 0.00 +0.163 C BRANCH 40 42 ATOM 41 C LIG 1 -9.133 1.994 -0.381 0.00 0.00 +0.193 C ATOM 42 O LIG 1 -8.083 2.505 -1.191 0.00 0.00 -0.383 OA ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 28 33 ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 23