REMARK Name = BDB011503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.976 -1.506 -0.739 0.00 0.00 +0.197 C ATOM 2 C LIG 1 2.603 -1.147 -1.279 0.00 0.00 +0.244 C ATOM 3 O LIG 1 2.401 -1.267 -2.495 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.609 -0.697 -0.408 0.00 0.00 -0.262 N ATOM 5 C LIG 1 1.760 -0.440 1.006 0.00 0.00 +0.079 A ATOM 6 C LIG 1 2.666 -1.071 1.877 0.00 0.00 +0.142 A ATOM 7 C LIG 1 2.694 -0.731 3.247 0.00 0.00 +0.047 A ATOM 8 C LIG 1 1.847 0.229 3.785 0.00 0.00 +0.004 A ATOM 9 C LIG 1 0.962 0.877 2.946 0.00 0.00 +0.002 A ATOM 10 O LIG 1 3.615 -2.019 1.627 0.00 0.00 -0.488 OA ATOM 11 C LIG 1 0.929 0.549 1.586 0.00 0.00 +0.027 A ATOM 12 C LIG 1 3.752 -2.563 0.326 0.00 0.00 +0.261 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 5.534 0.389 -1.156 0.00 0.00 +0.230 C ATOM 14 N LIG 1 4.752 -0.351 -0.290 0.00 0.00 -0.300 N ATOM 15 H LIG 1 4.519 0.043 0.612 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 5.719 0.053 -2.321 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 6.126 1.661 -0.499 0.00 0.00 +0.137 C ATOM 18 C LIG 1 5.048 2.745 -0.473 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 8.451 1.268 -1.102 0.00 0.00 +0.101 C ATOM 20 N LIG 1 7.314 2.173 -1.208 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 7.574 3.082 -0.831 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 0.292 -0.451 -1.048 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 -0.909 -1.135 -0.391 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.102 -0.406 -0.065 0.00 0.00 -0.010 A ATOM 25 C LIG 1 -3.156 -1.092 0.597 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -4.332 -0.421 0.966 0.00 0.00 +0.021 A ATOM 27 C LIG 1 -4.508 0.925 0.653 0.00 0.00 +0.037 A ATOM 28 C LIG 1 -3.501 1.626 -0.000 0.00 0.00 +0.013 A ATOM 29 C LIG 1 -3.035 -2.453 0.885 0.00 0.00 +0.012 A ATOM 30 C LIG 1 -1.905 -3.169 0.503 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -2.322 0.966 -0.358 0.00 0.00 +0.010 A ATOM 32 C LIG 1 -0.856 -2.530 -0.155 0.00 0.00 +0.125 A BRANCH 27 33 ATOM 33 C LIG 1 -5.751 1.610 1.067 0.00 0.00 +0.246 C ATOM 34 N LIG 1 -6.518 2.265 0.099 0.00 0.00 -0.298 N ATOM 35 C LIG 1 -7.638 3.061 0.577 0.00 0.00 +0.132 C ATOM 36 O LIG 1 -6.052 1.580 2.257 0.00 0.00 -0.270 OA BRANCH 34 37 ATOM 37 C LIG 1 -6.565 1.832 -1.309 0.00 0.00 +0.135 C BRANCH 37 38 ATOM 38 C LIG 1 -7.682 0.817 -1.583 0.00 0.00 +0.174 C BRANCH 38 39 ATOM 39 O LIG 1 -7.536 -0.342 -0.768 0.00 0.00 -0.393 OA ATOM 40 H LIG 1 -7.606 -0.042 0.158 0.00 0.00 +0.209 HD ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 27 33 BRANCH 32 41 ATOM 41 O LIG 1 0.268 -3.188 -0.586 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 0.159 -4.593 -0.780 0.00 0.00 +0.277 C ENDBRANCH 32 41 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 10