REMARK Name = BDB045604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.250 3.344 0.181 0.00 0.00 +0.171 C ATOM 2 C LIG 1 1.734 3.256 0.058 0.00 0.00 +0.232 C ATOM 3 O LIG 1 2.511 3.960 0.698 0.00 0.00 -0.283 OA ATOM 4 C LIG 1 2.253 2.343 -0.980 0.00 0.00 +0.075 A ATOM 5 C LIG 1 1.445 1.280 -1.430 0.00 0.00 +0.009 A ATOM 6 C LIG 1 1.931 0.373 -2.420 0.00 0.00 +0.037 A ATOM 7 C LIG 1 3.228 0.662 -2.937 0.00 0.00 +0.137 A ATOM 8 O LIG 1 3.852 -0.048 -3.926 0.00 0.00 -0.456 OA ATOM 9 C LIG 1 2.962 -0.394 -4.969 0.00 0.00 +0.466 C ATOM 10 O LIG 1 2.385 -1.664 -4.753 0.00 0.00 -0.456 OA ATOM 11 C LIG 1 1.348 -1.688 -3.859 0.00 0.00 +0.137 A ATOM 12 C LIG 1 0.526 -2.800 -4.094 0.00 0.00 +0.092 A ATOM 13 C LIG 1 -0.612 -2.999 -3.339 0.00 0.00 +0.132 A ATOM 14 C LIG 1 -0.925 -2.091 -2.333 0.00 0.00 +0.075 A ATOM 15 C LIG 1 -0.076 -0.999 -2.036 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -0.419 -0.157 -0.961 0.00 0.00 -0.001 A ATOM 17 C LIG 1 -1.233 -0.772 0.128 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -2.144 -1.720 -0.167 0.00 0.00 +0.171 C ATOM 19 C LIG 1 -2.203 -2.211 -1.578 0.00 0.00 +0.232 C ATOM 20 O LIG 1 -3.220 -2.676 -2.074 0.00 0.00 -0.283 OA ATOM 21 C LIG 1 4.030 1.698 -2.447 0.00 0.00 +0.092 A ATOM 22 C LIG 1 1.094 -0.750 -2.809 0.00 0.00 +0.037 A ATOM 23 C LIG 1 0.182 1.102 -0.843 0.00 0.00 -0.001 A ATOM 24 C LIG 1 3.547 2.532 -1.464 0.00 0.00 +0.132 A ATOM 25 C LIG 1 -0.497 2.302 -0.243 0.00 0.00 +0.009 C ENDROOT BRANCH 1 27 ATOM 26 C LIG 1 0.332 5.722 0.417 0.00 0.00 +0.277 C ATOM 27 O LIG 1 -0.368 4.501 0.631 0.00 0.00 -0.491 OA ENDBRANCH 1 27 BRANCH 13 28 ATOM 28 O LIG 1 -1.387 -4.096 -3.572 0.00 0.00 -0.506 OA ATOM 29 H LIG 1 -1.088 -4.557 -4.372 0.00 0.00 +0.292 HD ENDBRANCH 13 28 BRANCH 18 30 ATOM 30 O LIG 1 -2.881 -2.331 0.836 0.00 0.00 -0.491 OA ATOM 31 C LIG 1 -4.262 -2.479 0.519 0.00 0.00 +0.277 C ENDBRANCH 18 30 BRANCH 24 32 ATOM 32 O LIG 1 4.385 3.520 -1.027 0.00 0.00 -0.506 OA ATOM 33 H LIG 1 3.983 3.929 -0.227 0.00 0.00 +0.292 HD ENDBRANCH 24 32 BRANCH 17 34 ATOM 34 C LIG 1 -0.911 -0.428 1.577 0.00 0.00 +0.070 C BRANCH 34 35 ATOM 35 C LIG 1 0.286 -1.236 2.110 0.00 0.00 +0.116 C ATOM 36 C LIG 1 0.424 -1.071 3.619 0.00 0.00 +0.038 C BRANCH 35 37 ATOM 37 O LIG 1 1.494 -0.771 1.501 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 2.217 -1.334 1.826 0.00 0.00 +0.210 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 17 34 BRANCH 25 39 ATOM 39 C LIG 1 -2.011 2.470 -0.433 0.00 0.00 +0.070 C BRANCH 39 40 ATOM 40 C LIG 1 -3.009 2.432 0.749 0.00 0.00 +0.116 C ATOM 41 C LIG 1 -2.564 3.054 2.064 0.00 0.00 +0.038 C BRANCH 40 42 ATOM 42 O LIG 1 -3.438 1.094 0.984 0.00 0.00 -0.392 OA ATOM 43 H LIG 1 -4.117 1.115 1.679 0.00 0.00 +0.210 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 25 39 TORSDOF 10