REMARK Name = BDB055203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.485 0.941 -0.743 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -2.433 1.961 -1.743 0.00 0.00 +0.010 A ATOM 3 C LIG 1 -1.168 2.546 -1.663 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -0.754 3.591 -2.499 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -1.652 4.026 -3.476 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.908 3.443 -3.613 0.00 0.00 +0.021 A ATOM 7 CL LIG 1 -1.177 5.285 -4.554 0.00 0.00 -0.083 Cl ATOM 8 N LIG 1 -0.485 1.897 -0.663 0.00 0.00 -0.350 N ATOM 9 H LIG 1 0.451 2.135 -0.363 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 -3.304 2.406 -2.760 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -1.269 0.928 -0.075 0.00 0.00 +0.112 A ENDROOT BRANCH 1 13 ATOM 12 N LIG 1 -5.014 0.290 -0.299 0.00 0.00 -0.322 N ATOM 13 C LIG 1 -3.678 -0.033 -0.441 0.00 0.00 +0.080 A ATOM 14 C LIG 1 -3.628 -1.398 -0.195 0.00 0.00 +0.097 A ATOM 15 N LIG 1 -4.888 -1.905 0.031 0.00 0.00 -0.235 NA ATOM 16 C LIG 1 -5.692 -0.873 -0.037 0.00 0.00 +0.201 A BRANCH 14 17 ATOM 17 C LIG 1 -2.473 -2.273 -0.257 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -1.629 -2.291 -1.376 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -0.531 -3.158 -1.422 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -0.275 -4.015 -0.351 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -1.120 -4.014 0.759 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -2.215 -3.146 0.807 0.00 0.00 +0.010 A ENDBRANCH 14 17 BRANCH 12 24 ATOM 23 C LIG 1 -6.750 1.847 -1.129 0.00 0.00 +0.036 C ATOM 24 C LIG 1 -5.597 1.628 -0.138 0.00 0.00 +0.116 C BRANCH 24 25 ATOM 25 C LIG 1 -5.933 1.889 1.333 0.00 0.00 -0.024 A ATOM 26 C LIG 1 -7.246 2.074 1.799 0.00 0.00 +0.025 A ATOM 27 C LIG 1 -7.494 2.293 3.159 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -9.113 2.520 3.707 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -6.449 2.332 4.078 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -5.143 2.154 3.634 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -4.888 1.939 2.276 0.00 0.00 +0.006 A ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 1 13 BRANCH 11 32 ATOM 32 C LIG 1 -0.869 0.194 1.110 0.00 0.00 +0.265 C ATOM 33 N LIG 1 0.420 -0.284 1.036 0.00 0.00 -0.279 N ATOM 34 H LIG 1 0.954 -0.149 0.185 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -1.611 0.086 2.079 0.00 0.00 -0.268 OA BRANCH 33 36 ATOM 36 C LIG 1 1.109 -1.095 1.965 0.00 0.00 +0.056 A ATOM 37 C LIG 1 2.462 -1.380 1.645 0.00 0.00 +0.051 A ATOM 38 C LIG 1 3.194 -2.211 2.502 0.00 0.00 +0.026 A ATOM 39 C LIG 1 2.600 -2.765 3.639 0.00 0.00 +0.017 A ATOM 40 C LIG 1 1.260 -2.491 3.938 0.00 0.00 +0.061 A ATOM 41 C LIG 1 0.519 -1.642 3.107 0.00 0.00 +0.040 A BRANCH 37 42 ATOM 42 N LIG 1 3.037 -0.780 0.492 0.00 0.00 -0.328 N ATOM 43 C LIG 1 3.659 0.516 0.826 0.00 0.00 +0.107 C ATOM 44 C LIG 1 4.489 0.998 -0.357 0.00 0.00 +0.041 C ATOM 45 C LIG 1 5.679 0.049 -0.557 0.00 0.00 +0.082 C ATOM 46 C LIG 1 5.311 -1.431 -0.335 0.00 0.00 +0.041 C ATOM 47 C LIG 1 3.807 -1.686 -0.383 0.00 0.00 +0.107 C BRANCH 45 48 ATOM 48 N LIG 1 6.388 0.257 -1.838 0.00 0.00 -0.264 N ATOM 49 C LIG 1 7.776 0.385 -1.815 0.00 0.00 +0.403 C ATOM 50 O LIG 1 8.442 0.283 -0.790 0.00 0.00 -0.226 OA ATOM 51 O LIG 1 8.408 0.627 -2.999 0.00 0.00 -0.450 OA ATOM 52 C LIG 1 7.679 0.885 -4.203 0.00 0.00 +0.235 C ATOM 53 C LIG 1 6.465 -0.001 -4.285 0.00 0.00 +0.060 C ATOM 54 C LIG 1 5.619 0.312 -3.073 0.00 0.00 +0.115 C ENDBRANCH 45 48 ENDBRANCH 37 42 BRANCH 40 55 ATOM 55 C LIG 1 0.585 -3.084 5.118 0.00 0.00 +0.337 C ATOM 56 O LIG 1 -0.552 -2.859 5.490 0.00 0.00 -0.245 OA BRANCH 55 57 ATOM 57 O LIG 1 1.363 -3.960 5.777 0.00 0.00 -0.477 OA ATOM 58 H LIG 1 0.789 -4.249 6.517 0.00 0.00 +0.295 HD ENDBRANCH 55 57 ENDBRANCH 40 55 ENDBRANCH 33 36 ENDBRANCH 11 32 TORSDOF 10