REMARK Name = BDB062686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.611 -0.760 1.077 0.00 0.00 +0.068 C ATOM 2 C LIG 1 -0.834 -0.437 -0.457 0.00 0.00 +0.038 C ATOM 3 C LIG 1 0.668 -0.095 -0.821 0.00 0.00 +0.061 C ATOM 4 C LIG 1 1.290 0.496 0.469 0.00 0.00 +0.149 C ATOM 5 N LIG 1 0.311 0.289 1.552 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -0.201 1.146 1.756 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.303 -1.640 -1.317 0.00 0.00 -0.002 A ATOM 8 C LIG 1 -1.628 -1.476 -2.678 0.00 0.00 +0.129 A ATOM 9 F LIG 1 -1.547 -0.270 -3.255 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -2.044 -2.533 -3.485 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -2.146 -3.804 -2.942 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -2.662 -5.119 -3.922 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -1.833 -4.014 -1.605 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.415 -2.945 -0.802 0.00 0.00 +0.008 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 0.974 0.733 -2.062 0.00 0.00 -0.005 A ATOM 16 C LIG 1 1.476 0.096 -3.210 0.00 0.00 +0.145 A ATOM 17 F LIG 1 1.675 -1.231 -3.185 0.00 0.00 -0.204 F ATOM 18 C LIG 1 1.778 0.814 -4.368 0.00 0.00 +0.076 A ATOM 19 CL LIG 1 2.396 0.013 -5.761 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 1.588 2.192 -4.400 0.00 0.00 +0.023 A ATOM 21 C LIG 1 1.097 2.847 -3.272 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.795 2.126 -2.112 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 4 23 ATOM 23 C LIG 1 2.631 -0.223 0.782 0.00 0.00 +0.235 C ATOM 24 N LIG 1 3.666 0.244 -0.024 0.00 0.00 -0.284 N ATOM 25 H LIG 1 3.441 0.989 -0.671 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 2.727 -1.115 1.619 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 4.999 -0.213 -0.061 0.00 0.00 +0.033 A ATOM 28 C LIG 1 5.861 0.410 -0.977 0.00 0.00 +0.024 A ATOM 29 C LIG 1 7.200 0.019 -1.082 0.00 0.00 +0.017 A ATOM 30 C LIG 1 7.689 -1.000 -0.261 0.00 0.00 +0.059 A ATOM 31 C LIG 1 6.836 -1.642 0.637 0.00 0.00 +0.017 A ATOM 32 C LIG 1 5.498 -1.243 0.740 0.00 0.00 +0.024 A BRANCH 30 33 ATOM 33 C LIG 1 9.098 -1.445 -0.346 0.00 0.00 +0.337 C ATOM 34 O LIG 1 9.433 -2.615 -0.331 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 9.967 -0.413 -0.403 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 9.569 0.459 -0.224 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 37 ATOM 37 C LIG 1 -1.873 -0.848 1.963 0.00 0.00 +0.025 C BRANCH 37 39 ATOM 38 C LIG 1 -0.743 -0.704 4.275 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -1.725 -1.478 3.383 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -1.277 -2.947 3.298 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.115 -1.439 4.056 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 BRANCH 2 42 ATOM 42 C LIG 1 -1.783 0.802 -0.636 0.00 0.00 +0.115 C BRANCH 42 43 ATOM 43 N LIG 1 -3.192 0.486 -0.370 0.00 0.00 -0.343 N ATOM 44 H LIG 1 -3.499 -0.380 -0.810 0.00 0.00 +0.146 HD BRANCH 43 45 ATOM 45 C LIG 1 -4.171 1.478 -0.499 0.00 0.00 +0.028 A ATOM 46 C LIG 1 -3.901 2.851 -0.483 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -4.938 3.795 -0.543 0.00 0.00 +0.061 A ATOM 48 C LIG 1 -6.268 3.369 -0.591 0.00 0.00 +0.015 A ATOM 49 C LIG 1 -6.557 2.008 -0.568 0.00 0.00 +0.003 A ATOM 50 C LIG 1 -5.517 1.078 -0.509 0.00 0.00 +0.023 A BRANCH 47 51 ATOM 51 C LIG 1 -4.671 5.253 -0.547 0.00 0.00 +0.337 C ATOM 52 O LIG 1 -5.511 6.133 -0.581 0.00 0.00 -0.245 OA BRANCH 51 53 ATOM 53 O LIG 1 -3.359 5.551 -0.511 0.00 0.00 -0.477 OA ATOM 54 H LIG 1 -3.353 6.532 -0.512 0.00 0.00 +0.295 HD ENDBRANCH 51 53 ENDBRANCH 47 51 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 2 42 TORSDOF 13