REMARK Name = BDB033381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.084 -0.518 -2.559 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -4.322 0.000 -2.189 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -5.412 -0.535 -2.850 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -5.343 -1.516 -3.771 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -4.111 -1.966 -4.024 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -2.976 -1.510 -3.477 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.926 0.537 -0.701 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 2.457 -0.811 -1.067 0.00 0.00 +0.085 C ATOM 9 C LIG 1 1.413 -0.806 -2.182 0.00 0.00 +0.025 C ATOM 10 C LIG 1 0.178 -0.015 -1.736 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -1.013 -0.873 -1.254 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.882 0.013 -2.016 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -0.774 0.333 -2.900 0.00 0.00 +0.115 C ATOM 14 C LIG 1 0.529 1.155 -0.802 0.00 0.00 +0.025 C ATOM 15 C LIG 1 1.968 1.600 -1.052 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 4.262 0.850 -1.237 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 7.955 1.147 0.694 0.00 0.00 +0.102 C ATOM 18 C LIG 1 7.812 0.172 -0.488 0.00 0.00 +0.180 C ATOM 19 O LIG 1 6.632 0.450 -1.236 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 5.428 0.135 -0.509 0.00 0.00 +0.132 C ATOM 21 C LIG 1 5.528 0.533 0.977 0.00 0.00 +0.034 C ATOM 22 C LIG 1 6.583 1.612 1.199 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 8.694 0.475 1.783 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 8.198 -0.235 2.322 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 9.748 1.366 2.733 0.00 0.00 +0.029 S ATOM 26 O LIG 1 9.252 2.720 2.805 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 9.958 0.576 3.925 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 11.753 -0.050 1.472 0.00 0.00 +0.029 C ATOM 29 C LIG 1 11.251 1.349 1.762 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -4.591 1.035 -1.330 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.870 1.133 -0.167 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -3.910 0.186 0.864 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -3.155 0.375 2.028 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -2.408 1.536 2.170 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -1.695 1.729 3.286 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -2.400 2.512 1.177 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -3.137 2.313 0.009 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -4.724 -1.040 0.794 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -6.122 -0.931 0.902 0.00 0.00 -0.289 N ATOM 40 O LIG 1 -4.099 -2.092 0.695 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -6.805 0.370 1.236 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -7.769 0.962 0.164 0.00 0.00 +0.135 C ATOM 43 C LIG 1 -8.652 1.446 1.340 0.00 0.00 +0.035 C ATOM 44 C LIG 1 -8.001 0.357 2.218 0.00 0.00 +0.027 C BRANCH 42 45 ATOM 45 O LIG 1 -8.404 0.050 -0.756 0.00 0.00 -0.390 OA ATOM 46 H LIG 1 -9.105 0.570 -1.187 0.00 0.00 +0.210 HD ENDBRANCH 42 45 ENDBRANCH 39 41 BRANCH 39 47 ATOM 47 C LIG 1 -6.927 -2.175 0.853 0.00 0.00 +0.071 C ATOM 48 C LIG 1 -6.735 -2.988 -0.430 0.00 0.00 +0.028 C ATOM 49 C LIG 1 -6.704 -3.042 2.095 0.00 0.00 +0.028 C ENDBRANCH 39 47 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 12