REMARK Name = BDB047945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.494 1.314 2.260 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -0.439 1.559 0.870 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -1.499 1.094 0.044 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.402 1.327 -1.347 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.319 2.001 -1.914 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.696 2.476 -1.102 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -2.612 0.421 0.633 0.00 0.00 +0.038 A ATOM 8 C LIG 1 -2.630 0.219 2.024 0.00 0.00 +0.025 A ATOM 9 C LIG 1 0.631 2.264 0.273 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -1.586 0.662 2.829 0.00 0.00 +0.027 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -3.659 -0.071 -0.185 0.00 0.00 -0.329 N ATOM 12 C LIG 1 -3.567 -1.540 -0.371 0.00 0.00 +0.119 C ATOM 13 C LIG 1 -4.971 -1.899 -0.827 0.00 0.00 +0.116 C ATOM 14 C LIG 1 -5.851 -1.016 0.050 0.00 0.00 +0.035 C ATOM 15 C LIG 1 -5.039 0.268 0.248 0.00 0.00 +0.106 C BRANCH 13 16 ATOM 16 C LIG 1 -5.187 -1.615 -2.298 0.00 0.00 +0.309 C ATOM 17 O LIG 1 -5.858 -2.338 -3.021 0.00 0.00 -0.251 OA BRANCH 16 18 ATOM 18 O LIG 1 -4.629 -0.469 -2.748 0.00 0.00 -0.480 OA ATOM 19 H LIG 1 -4.138 0.012 -2.039 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 1 20 ATOM 20 N LIG 1 0.619 1.655 3.108 0.00 0.00 -0.215 N ATOM 21 H LIG 1 0.335 2.096 3.984 0.00 0.00 +0.174 HD BRANCH 20 22 ATOM 22 S LIG 1 1.668 0.368 3.502 0.00 0.00 +0.080 S ATOM 23 O LIG 1 0.868 -0.733 3.997 0.00 0.00 -0.149 OA ATOM 24 O LIG 1 2.714 0.935 4.327 0.00 0.00 -0.149 OA BRANCH 22 27 ATOM 25 C LIG 1 1.070 -2.277 1.315 0.00 0.00 +0.068 C ATOM 26 C LIG 1 2.163 -1.280 1.180 0.00 0.00 +0.073 A ATOM 27 C LIG 1 2.438 -0.226 2.031 0.00 0.00 +0.168 A ATOM 28 S LIG 1 3.798 0.638 1.456 0.00 0.00 -0.047 S ATOM 29 C LIG 1 3.926 -0.428 0.111 0.00 0.00 +0.110 A ATOM 30 N LIG 1 3.015 -1.383 0.090 0.00 0.00 -0.242 NA BRANCH 29 31 ATOM 31 C LIG 1 4.957 -0.255 -0.934 0.00 0.00 +0.007 A ATOM 32 C LIG 1 6.065 0.598 -0.797 0.00 0.00 +0.010 A ATOM 33 C LIG 1 7.009 0.723 -1.822 0.00 0.00 +0.001 A ATOM 34 C LIG 1 6.863 -0.004 -3.001 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.776 -0.858 -3.156 0.00 0.00 +0.001 A ATOM 36 C LIG 1 4.834 -0.982 -2.131 0.00 0.00 +0.010 A ENDBRANCH 29 31 ENDBRANCH 22 27 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 7