REMARK Name = BDB027034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.453 -0.352 0.094 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.632 -1.758 0.657 0.00 0.00 -0.023 A ATOM 3 C LIG 1 0.479 -2.012 2.029 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.656 -3.299 2.538 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.999 -4.346 1.685 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.171 -4.106 0.324 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.995 -2.819 -0.189 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 N LIG 1 1.593 0.491 0.535 0.00 0.00 -0.303 NA ATOM 9 H LIG 1 2.455 -0.038 0.407 0.00 0.00 +0.123 HD BRANCH 8 10 ATOM 10 C LIG 1 1.685 1.748 -0.216 0.00 0.00 +0.086 C BRANCH 10 11 ATOM 11 C LIG 1 2.876 2.600 0.253 0.00 0.00 +0.050 C BRANCH 11 15 ATOM 12 C LIG 1 6.695 0.764 -0.520 0.00 0.00 +0.105 A ATOM 13 C LIG 1 5.992 1.360 -1.569 0.00 0.00 +0.029 A ATOM 14 C LIG 1 4.755 1.957 -1.317 0.00 0.00 +0.005 A ATOM 15 C LIG 1 4.222 1.965 -0.020 0.00 0.00 -0.046 A ATOM 16 C LIG 1 4.946 1.371 1.024 0.00 0.00 +0.005 A ATOM 17 C LIG 1 6.184 0.775 0.780 0.00 0.00 +0.029 A BRANCH 12 18 ATOM 18 S LIG 1 8.267 0.010 -0.836 0.00 0.00 +0.056 S ATOM 19 O LIG 1 8.789 0.531 -2.077 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 9.031 0.007 0.390 0.00 0.00 -0.153 OA BRANCH 18 21 ATOM 21 N LIG 1 7.821 -1.593 -1.099 0.00 0.00 -0.204 NA ATOM 22 H LIG 1 6.812 -1.722 -1.164 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 8.232 -2.171 -0.363 0.00 0.00 +0.144 HD ENDBRANCH 18 21 ENDBRANCH 12 18 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 -0.923 0.253 0.512 0.00 0.00 +0.186 C ATOM 25 O LIG 1 -1.023 1.057 1.443 0.00 0.00 -0.290 OA BRANCH 24 26 ATOM 26 C LIG 1 -2.125 -0.159 -0.237 0.00 0.00 +0.044 A ATOM 27 C LIG 1 -3.470 0.307 -0.032 0.00 0.00 +0.010 A ATOM 28 C LIG 1 -4.293 -0.342 -0.951 0.00 0.00 +0.049 A ATOM 29 C LIG 1 -5.679 -0.123 -1.031 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -6.258 0.797 -0.139 0.00 0.00 +0.049 A ATOM 31 C LIG 1 -5.452 1.460 0.794 0.00 0.00 +0.027 A ATOM 32 N LIG 1 -3.490 -1.177 -1.690 0.00 0.00 -0.360 N ATOM 33 H LIG 1 -3.820 -1.783 -2.430 0.00 0.00 +0.165 HD ATOM 34 C LIG 1 -4.070 1.224 0.854 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -2.188 -1.072 -1.277 0.00 0.00 +0.095 A BRANCH 30 36 ATOM 36 N LIG 1 -7.662 1.052 -0.183 0.00 0.00 -0.306 N ATOM 37 C LIG 1 -8.592 0.488 -1.034 0.00 0.00 +0.204 A ATOM 38 N LIG 1 -9.812 0.932 -0.827 0.00 0.00 -0.244 NA ATOM 39 C LIG 1 -9.694 1.822 0.198 0.00 0.00 +0.130 A ATOM 40 C LIG 1 -8.386 1.916 0.613 0.00 0.00 +0.112 A ENDBRANCH 30 36 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 10