REMARK Name = BDB006529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.725 1.458 -2.702 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.058 1.420 -1.435 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.296 0.730 -0.234 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.719 0.952 0.699 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.676 0.390 1.987 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.424 -0.401 2.331 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.461 -0.624 1.425 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.665 1.756 0.085 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.398 -0.075 0.135 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.268 2.058 -1.204 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.075 2.909 -2.126 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 2.605 -1.475 1.857 0.00 0.00 +0.245 C ATOM 13 N LIG 1 3.814 -1.234 1.240 0.00 0.00 -0.305 N ATOM 14 H LIG 1 3.923 -0.378 0.712 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 2.455 -2.310 2.742 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.025 -1.929 1.643 0.00 0.00 +0.100 C ATOM 17 C LIG 1 5.028 -3.385 1.166 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.240 -1.163 1.140 0.00 0.00 -0.027 A ATOM 19 C LIG 1 6.557 -1.104 -0.229 0.00 0.00 +0.007 A ATOM 20 C LIG 1 7.661 -0.375 -0.675 0.00 0.00 +0.027 A ATOM 21 C LIG 1 8.458 0.298 0.252 0.00 0.00 +0.088 A ATOM 22 C LIG 1 8.147 0.276 1.612 0.00 0.00 +0.027 A ATOM 23 C LIG 1 7.042 -0.456 2.051 0.00 0.00 +0.007 A BRANCH 21 24 ATOM 24 S LIG 1 9.856 1.239 -0.313 0.00 0.00 -0.006 S ATOM 25 O LIG 1 9.626 1.570 -1.706 0.00 0.00 -0.170 OA ATOM 26 O LIG 1 10.108 2.279 0.666 0.00 0.00 -0.170 OA ATOM 27 C LIG 1 11.188 0.071 -0.235 0.00 0.00 +0.200 C ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 -2.879 2.254 0.736 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -4.131 1.545 0.274 0.00 0.00 -0.028 A ATOM 30 C LIG 1 -4.239 0.148 0.314 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -5.416 -0.489 -0.092 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -6.519 0.253 -0.538 0.00 0.00 -0.017 A ATOM 33 C LIG 1 -6.412 1.650 -0.568 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -5.236 2.289 -0.162 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 -7.752 -0.419 -0.978 0.00 0.00 -0.004 A ATOM 36 C LIG 1 -8.607 -1.121 -0.105 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -9.726 -1.814 -0.595 0.00 0.00 +0.015 A ATOM 38 C LIG 1 -10.027 -1.788 -1.955 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -9.208 -1.080 -2.830 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -8.082 -0.406 -2.347 0.00 0.00 +0.009 A BRANCH 36 41 ATOM 41 C LIG 1 -8.382 -1.190 1.352 0.00 0.00 +0.337 C ATOM 42 O LIG 1 -8.419 -2.200 2.029 0.00 0.00 -0.245 OA BRANCH 41 43 ATOM 43 O LIG 1 -8.225 0.028 1.896 0.00 0.00 -0.477 OA ATOM 44 H LIG 1 -8.102 -0.147 2.851 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 36 41 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 9