REMARK Name = BDB033968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.536 2.663 -0.891 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.306 4.322 -2.726 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -0.796 3.975 -1.492 0.00 0.00 -0.304 N ATOM 4 H LIG 1 -1.472 4.569 -1.016 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.431 3.588 -3.374 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 -0.208 6.059 -4.549 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -0.763 5.692 -3.184 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -1.627 2.457 0.182 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.829 1.155 0.580 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -1.054 0.504 0.470 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -2.286 3.402 0.619 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.795 0.801 1.622 0.00 0.00 +0.091 C BRANCH 12 13 ATOM 13 C LIG 1 -3.529 -0.515 1.281 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 -2.662 -1.743 1.115 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -2.440 -2.606 2.197 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -1.668 -3.757 2.037 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -1.106 -4.056 0.797 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -1.313 -3.201 -0.284 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -2.089 -2.052 -0.127 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 -2.118 0.811 3.014 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 N LIG 1 -3.053 0.606 4.124 0.00 0.00 -0.328 NA ATOM 22 H LIG 1 -2.535 0.666 5.001 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 -3.716 1.382 4.144 0.00 0.00 +0.118 HD ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 0.871 2.597 -0.294 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 C LIG 1 1.313 1.185 -0.071 0.00 0.00 +0.081 A ATOM 26 S LIG 1 2.200 0.338 -1.267 0.00 0.00 -0.072 S ATOM 27 C LIG 1 2.259 -1.042 -0.246 0.00 0.00 +0.042 A ATOM 28 C LIG 1 1.601 -0.766 0.944 0.00 0.00 +0.053 A ATOM 29 C LIG 1 1.454 -1.662 2.122 0.00 0.00 +0.067 C ATOM 30 N LIG 1 1.028 0.497 1.014 0.00 0.00 -0.249 NA BRANCH 27 31 ATOM 31 C LIG 1 2.963 -2.248 -0.683 0.00 0.00 -0.008 A ATOM 32 C LIG 1 4.025 -2.759 0.077 0.00 0.00 +0.028 A ATOM 33 C LIG 1 4.694 -3.921 -0.327 0.00 0.00 +0.052 A ATOM 34 C LIG 1 4.302 -4.579 -1.496 0.00 0.00 +0.019 A ATOM 35 C LIG 1 3.247 -4.078 -2.259 0.00 0.00 +0.002 A ATOM 36 C LIG 1 2.582 -2.919 -1.853 0.00 0.00 +0.009 A BRANCH 33 37 ATOM 37 C LIG 1 5.777 -4.434 0.458 0.00 0.00 +0.099 C ATOM 38 N LIG 1 6.651 -4.851 1.099 0.00 0.00 -0.191 NA ENDBRANCH 33 37 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 12