REMARK Name = BDB051158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.348 -0.725 0.409 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.074 -0.513 1.801 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.280 -1.297 2.357 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.413 0.300 2.177 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.608 -1.730 -0.283 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 2.077 -1.214 -0.419 0.00 0.00 -0.003 C BRANCH 6 7 ATOM 7 C LIG 1 2.974 -1.799 0.720 0.00 0.00 -0.014 C ATOM 8 C LIG 1 4.214 -0.944 1.003 0.00 0.00 +0.007 C ATOM 9 C LIG 1 3.387 -3.258 0.510 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 2.568 -1.507 -1.864 0.00 0.00 +0.039 C BRANCH 10 11 ATOM 11 C LIG 1 3.867 -0.861 -2.276 0.00 0.00 -0.044 A ATOM 12 C LIG 1 4.019 0.533 -2.244 0.00 0.00 +0.049 A ATOM 13 C LIG 1 5.229 1.134 -2.599 0.00 0.00 +0.122 A ATOM 14 C LIG 1 6.288 0.343 -3.042 0.00 0.00 +0.045 A ATOM 15 C LIG 1 6.140 -1.044 -3.107 0.00 0.00 +0.004 A ATOM 16 C LIG 1 4.937 -1.642 -2.727 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 O LIG 1 5.252 2.498 -2.490 0.00 0.00 -0.481 OA BRANCH 17 18 ATOM 18 C LIG 1 6.513 3.087 -2.206 0.00 0.00 +0.349 C BRANCH 18 19 ATOM 19 C LIG 1 7.195 2.654 -0.911 0.00 0.00 +0.345 C ATOM 20 O LIG 1 8.396 2.429 -0.815 0.00 0.00 -0.247 OA BRANCH 19 21 ATOM 21 O LIG 1 6.301 2.591 0.115 0.00 0.00 -0.466 OA ATOM 22 C LIG 1 6.856 2.137 1.349 0.00 0.00 +0.280 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 -1.826 -1.225 0.344 0.00 0.00 +0.132 C BRANCH 23 24 ATOM 24 O LIG 1 -2.004 -2.353 1.207 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 -1.390 -3.048 0.915 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -2.827 -0.125 0.741 0.00 0.00 +0.045 C BRANCH 26 27 ATOM 27 C LIG 1 -4.301 -0.571 0.615 0.00 0.00 +0.074 C ATOM 28 C LIG 1 -4.833 -1.176 1.917 0.00 0.00 +0.017 C BRANCH 27 31 ATOM 29 N LIG 1 -6.450 0.225 -0.210 0.00 0.00 -0.315 N ATOM 30 H LIG 1 -6.692 -0.757 -0.215 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 -5.194 0.606 0.216 0.00 0.00 +0.216 C ATOM 32 O LIG 1 -4.836 1.777 0.280 0.00 0.00 -0.276 OA BRANCH 29 33 ATOM 33 C LIG 1 -7.465 1.184 -0.596 0.00 0.00 +0.104 C BRANCH 33 34 ATOM 34 C LIG 1 -8.523 1.377 0.490 0.00 0.00 +0.018 C BRANCH 34 36 ATOM 35 C LIG 1 -9.080 2.306 2.764 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -7.975 2.051 1.750 0.00 0.00 -0.002 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 18