REMARK Name = BDB064629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.012 -1.955 0.124 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.847 -1.549 -0.478 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.444 -1.756 0.171 0.00 0.00 +0.164 C ATOM 4 C LIG 1 1.455 -1.655 -0.968 0.00 0.00 +0.065 C ATOM 5 C LIG 1 0.804 -0.646 -1.913 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.681 -0.999 -1.817 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.002 -2.578 1.193 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.702 -0.659 1.226 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.802 -0.891 2.014 0.00 0.00 -0.302 N ATOM 10 H LIG 1 2.352 -1.739 1.907 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 0.025 0.363 1.325 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.254 0.045 3.037 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 3.286 -0.678 3.917 0.00 0.00 +0.231 C ATOM 14 O LIG 1 3.789 -1.758 3.613 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 3.644 -0.053 5.077 0.00 0.00 -0.328 N ATOM 16 H LIG 1 4.254 -0.571 5.698 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 3.083 0.683 5.486 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 2.800 1.374 2.477 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 3.693 1.261 1.259 0.00 0.00 -0.045 A ATOM 20 C LIG 1 4.962 0.678 1.333 0.00 0.00 +0.004 A ATOM 21 C LIG 1 5.771 0.589 0.194 0.00 0.00 +0.009 A ATOM 22 C LIG 1 5.340 1.086 -1.046 0.00 0.00 -0.018 A ATOM 23 C LIG 1 4.069 1.675 -1.111 0.00 0.00 +0.009 A ATOM 24 C LIG 1 3.257 1.763 0.025 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 6.203 1.007 -2.235 0.00 0.00 -0.018 A ATOM 26 C LIG 1 7.500 1.549 -2.221 0.00 0.00 +0.008 A ATOM 27 C LIG 1 8.322 1.478 -3.350 0.00 0.00 +0.001 A ATOM 28 C LIG 1 7.860 0.863 -4.511 0.00 0.00 +0.000 A ATOM 29 C LIG 1 6.578 0.319 -4.545 0.00 0.00 +0.001 A ATOM 30 C LIG 1 5.757 0.391 -3.417 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 1.303 -0.788 -3.231 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 2.256 -0.594 -3.201 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -3.351 -1.561 -0.540 0.00 0.00 +0.162 C BRANCH 33 34 ATOM 34 C LIG 1 -3.710 -0.087 -0.238 0.00 0.00 +0.021 C ATOM 35 C LIG 1 -4.856 0.403 -1.139 0.00 0.00 +0.025 C ATOM 36 C LIG 1 -5.321 1.795 -0.728 0.00 0.00 +0.108 C ATOM 37 N LIG 1 -5.707 1.870 0.679 0.00 0.00 -0.302 N ATOM 38 C LIG 1 -6.351 3.023 1.106 0.00 0.00 +0.212 C ATOM 39 O LIG 1 -6.551 3.983 0.361 0.00 0.00 -0.276 OA ATOM 40 C LIG 1 -6.807 3.071 2.542 0.00 0.00 +0.109 C ATOM 41 C LIG 1 -5.402 0.714 1.520 0.00 0.00 +0.108 C ATOM 42 C LIG 1 -3.991 0.192 1.257 0.00 0.00 +0.025 C ENDBRANCH 33 34 BRANCH 33 45 ATOM 43 C LIG 1 -6.082 -4.188 -0.208 0.00 0.00 +0.109 C ATOM 44 C LIG 1 -5.230 -3.147 -0.884 0.00 0.00 +0.211 C ATOM 45 N LIG 1 -4.368 -2.490 -0.043 0.00 0.00 -0.304 N ATOM 46 H LIG 1 -4.166 -2.900 0.865 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -5.318 -2.913 -2.084 0.00 0.00 -0.276 OA ENDBRANCH 33 45 ENDBRANCH 1 33 TORSDOF 10