REMARK Name = BDB033175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.812 0.335 -2.131 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -3.823 -0.598 -1.894 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -4.488 -1.069 -3.011 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -4.181 -0.712 -4.273 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -3.195 0.184 -4.392 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -2.498 0.729 -3.385 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.868 0.335 -0.383 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 1.927 -0.647 -0.947 0.00 0.00 +0.085 C ATOM 9 C LIG 1 0.711 0.001 -1.605 0.00 0.00 +0.025 C ATOM 10 C LIG 1 -0.078 0.814 -0.560 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -1.381 0.152 -0.059 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -2.103 0.916 -1.046 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -1.023 1.859 -1.195 0.00 0.00 +0.115 C ATOM 14 C LIG 1 0.809 1.332 0.578 0.00 0.00 +0.025 C ATOM 15 C LIG 1 2.221 1.584 0.052 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 4.013 0.579 -1.283 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 7.552 0.058 -0.137 0.00 0.00 +0.102 C ATOM 18 C LIG 1 6.267 0.026 0.704 0.00 0.00 +0.180 C ATOM 19 O LIG 1 5.540 1.253 0.588 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 5.102 1.554 -0.745 0.00 0.00 +0.132 C ATOM 21 C LIG 1 6.312 1.646 -1.683 0.00 0.00 +0.034 C ATOM 22 C LIG 1 7.223 0.422 -1.588 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 8.459 1.069 0.434 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 8.101 2.016 0.570 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 10.110 0.909 0.337 0.00 0.00 +0.029 S ATOM 26 O LIG 1 10.656 2.228 0.567 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 10.421 0.161 -0.861 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 10.038 0.503 3.067 0.00 0.00 +0.029 C ATOM 29 C LIG 1 10.485 -0.112 1.757 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -4.158 -0.922 -0.603 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.601 -2.200 -0.366 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -5.920 -2.413 0.052 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -6.387 -3.706 0.298 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -5.505 -4.772 0.173 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -5.936 -6.015 0.420 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.178 -4.572 -0.202 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -3.720 -3.281 -0.472 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -6.872 -1.294 0.132 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -6.766 -0.385 1.202 0.00 0.00 -0.287 N ATOM 40 O LIG 1 -7.705 -1.232 -0.770 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -5.889 -0.687 2.390 0.00 0.00 +0.128 C ATOM 42 C LIG 1 -4.521 0.006 2.413 0.00 0.00 +0.184 C ATOM 43 O LIG 1 -4.681 0.353 3.812 0.00 0.00 -0.376 OA ATOM 44 C LIG 1 -6.081 -0.022 3.757 0.00 0.00 +0.184 C ENDBRANCH 39 41 BRANCH 39 45 ATOM 45 C LIG 1 -7.677 0.776 1.146 0.00 0.00 +0.071 C ATOM 46 C LIG 1 -6.987 2.126 1.342 0.00 0.00 +0.028 C ATOM 47 C LIG 1 -8.913 0.590 2.026 0.00 0.00 +0.028 C ENDBRANCH 39 45 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 11