REMARK Name = BDB005331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.488 0.243 0.057 0.00 0.00 -0.281 N ATOM 2 C LIG 1 0.455 -0.685 0.591 0.00 0.00 +0.156 C ATOM 3 C LIG 1 -0.718 0.198 0.483 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.426 1.431 -0.004 0.00 0.00 +0.149 A ATOM 5 N LIG 1 -1.530 2.207 -0.073 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 -2.529 1.422 0.333 0.00 0.00 +0.149 A ATOM 7 N LIG 1 -2.052 0.173 0.743 0.00 0.00 -0.322 N ATOM 8 C LIG 1 0.987 1.521 -0.276 0.00 0.00 +0.268 C ATOM 9 O LIG 1 1.608 2.491 -0.678 0.00 0.00 -0.268 OA ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 0.337 -1.964 -0.210 0.00 0.00 -0.021 A ATOM 11 C LIG 1 0.433 -3.206 0.440 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.313 -4.398 -0.280 0.00 0.00 +0.020 A ATOM 13 C LIG 1 0.097 -4.360 -1.655 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 -0.056 -5.829 -2.537 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 0.001 -3.140 -2.318 0.00 0.00 +0.020 A ATOM 16 C LIG 1 0.121 -1.948 -1.600 0.00 0.00 +0.007 A ENDBRANCH 2 10 BRANCH 1 20 ATOM 17 C LIG 1 5.802 0.483 -0.247 0.00 0.00 +0.075 C ATOM 18 C LIG 1 5.160 0.383 1.144 0.00 0.00 +0.014 C ATOM 19 C LIG 1 3.676 0.741 1.114 0.00 0.00 +0.023 C ATOM 20 C LIG 1 2.908 -0.097 0.083 0.00 0.00 +0.077 C ATOM 21 C LIG 1 3.551 0.007 -1.306 0.00 0.00 +0.023 C ATOM 22 C LIG 1 5.030 -0.370 -1.262 0.00 0.00 +0.014 C BRANCH 17 26 ATOM 23 C LIG 1 9.488 0.755 0.605 0.00 0.00 +0.128 C ATOM 24 N LIG 1 8.062 0.947 0.526 0.00 0.00 -0.318 N ATOM 25 H LIG 1 7.695 1.868 0.727 0.00 0.00 +0.148 HD ATOM 26 C LIG 1 7.270 0.067 -0.184 0.00 0.00 +0.216 C ATOM 27 O LIG 1 7.704 -0.957 -0.701 0.00 0.00 -0.276 OA ENDBRANCH 17 26 ENDBRANCH 1 20 BRANCH 6 28 ATOM 28 C LIG 1 -3.912 1.864 0.366 0.00 0.00 +0.097 A ATOM 29 C LIG 1 -4.870 1.502 -0.563 0.00 0.00 +0.231 A ATOM 30 N LIG 1 -6.155 1.914 -0.520 0.00 0.00 -0.159 NA ATOM 31 C LIG 1 -6.468 2.756 0.477 0.00 0.00 +0.321 A ATOM 32 N LIG 1 -5.620 3.200 1.413 0.00 0.00 -0.202 NA ATOM 33 C LIG 1 -4.349 2.757 1.320 0.00 0.00 +0.133 A BRANCH 29 34 ATOM 34 O LIG 1 -4.483 0.649 -1.582 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 -5.475 0.472 -2.587 0.00 0.00 +0.279 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 O LIG 1 -7.759 3.218 0.607 0.00 0.00 -0.466 OA ATOM 37 C LIG 1 -8.604 2.823 -0.464 0.00 0.00 +0.280 C ENDBRANCH 31 36 ENDBRANCH 6 28 BRANCH 7 38 ATOM 38 C LIG 1 -2.748 -0.939 1.382 0.00 0.00 +0.083 C ATOM 39 C LIG 1 -3.582 -1.766 0.408 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -3.551 -0.537 2.619 0.00 0.00 +0.030 C ENDBRANCH 7 38 TORSDOF 7