REMARK Name = BDB029233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.745 -0.830 1.370 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.060 -1.771 0.429 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.102 -1.284 -0.330 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.626 -2.121 -1.388 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -2.963 -3.349 -1.493 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -1.914 -3.696 -0.651 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -3.406 -4.265 -2.522 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -4.558 -1.782 -2.111 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.432 0.008 0.162 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -1.424 -2.960 0.303 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.568 0.260 1.216 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.428 0.964 -0.289 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.369 1.508 0.602 0.00 0.00 +0.147 A ATOM 14 F LIG 1 -5.346 1.114 1.888 0.00 0.00 -0.204 F ATOM 15 C LIG 1 -6.328 2.436 0.172 0.00 0.00 +0.116 A ATOM 16 C LIG 1 -6.334 2.824 -1.177 0.00 0.00 +0.167 A ATOM 17 C LIG 1 -5.400 2.281 -2.061 0.00 0.00 +0.166 A ATOM 18 F LIG 1 -5.396 2.649 -3.351 0.00 0.00 -0.202 F ATOM 19 C LIG 1 -4.453 1.359 -1.629 0.00 0.00 +0.053 A BRANCH 15 20 ATOM 20 C LIG 1 -7.330 3.017 1.102 0.00 0.00 +0.248 C ATOM 21 O LIG 1 -8.147 3.838 0.695 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.332 2.627 2.408 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -6.688 1.942 2.786 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.028 3.025 3.026 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -7.227 3.731 -1.691 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -7.825 4.030 -0.969 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -0.722 -0.979 2.388 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 1.191 -1.560 1.004 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.568 -2.321 0.721 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.653 -0.616 1.865 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.200 0.424 2.226 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 4.670 -0.566 -0.021 0.00 0.00 +0.127 A ATOM 33 N LIG 1 4.963 -1.565 -0.879 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 4.041 -2.523 -1.110 0.00 0.00 +0.235 A ATOM 35 F LIG 1 4.390 -3.488 -1.976 0.00 0.00 -0.182 F ATOM 36 C LIG 1 2.792 -2.562 -0.518 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 1.700 -3.846 -0.887 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 2.467 -1.544 0.377 0.00 0.00 +0.060 A ATOM 39 C LIG 1 3.428 -0.554 0.623 0.00 0.00 +0.068 A BRANCH 32 42 ATOM 40 C LIG 1 6.324 1.101 -2.080 0.00 0.00 +0.030 C ATOM 41 C LIG 1 6.770 0.448 -0.765 0.00 0.00 +0.097 C ATOM 42 N LIG 1 5.652 0.393 0.218 0.00 0.00 -0.308 N ATOM 43 C LIG 1 5.313 1.692 0.832 0.00 0.00 +0.135 C ATOM 44 C LIG 1 6.578 2.424 1.311 0.00 0.00 +0.179 C ATOM 45 O LIG 1 7.566 2.538 0.280 0.00 0.00 -0.376 OA ATOM 46 C LIG 1 7.957 1.228 -0.158 0.00 0.00 +0.182 C ENDBRANCH 32 42 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7