REMARK Name = BDB011992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.944 -0.431 0.632 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.466 -0.320 1.162 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.805 -1.097 2.070 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.335 0.631 0.626 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.055 1.654 -0.388 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.219 2.111 -0.850 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.249 3.164 -1.807 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.892 3.731 -2.363 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.122 3.268 -1.965 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -1.520 1.684 -0.376 0.00 0.00 -0.267 N ATOM 11 C LIG 1 -2.645 1.716 -1.227 0.00 0.00 +0.220 C ATOM 12 O LIG 1 -2.579 1.778 -2.457 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 2.192 2.261 -0.999 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.576 0.927 0.860 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 -2.762 -2.097 0.919 0.00 0.00 +0.230 C ATOM 16 N LIG 1 -1.613 -1.503 1.379 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -1.019 -1.992 2.045 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -3.399 -1.623 -0.022 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 -3.254 -3.327 1.728 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -2.172 -4.396 1.856 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 -5.426 -4.401 1.961 0.00 0.00 +0.101 C ATOM 22 N LIG 1 -4.419 -3.915 1.030 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 -4.830 -3.186 0.435 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 2.706 0.519 1.164 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 3.733 -0.328 0.402 0.00 0.00 +0.020 A ATOM 26 C LIG 1 5.111 -0.238 0.807 0.00 0.00 -0.010 A ATOM 27 C LIG 1 6.090 -0.999 0.114 0.00 0.00 -0.016 A ATOM 28 C LIG 1 7.447 -0.925 0.473 0.00 0.00 +0.023 A ATOM 29 C LIG 1 7.859 -0.111 1.523 0.00 0.00 +0.018 A ATOM 30 C LIG 1 6.929 0.635 2.230 0.00 0.00 +0.016 A ATOM 31 BR LIG 1 9.687 -0.027 1.991 0.00 0.00 -0.050 Br ATOM 32 C LIG 1 5.708 -1.841 -0.931 0.00 0.00 +0.012 A ATOM 33 C LIG 1 4.374 -1.949 -1.305 0.00 0.00 +0.046 A ATOM 34 C LIG 1 5.578 0.569 1.877 0.00 0.00 +0.010 A ATOM 35 C LIG 1 3.392 -1.193 -0.662 0.00 0.00 +0.125 A BRANCH 35 36 ATOM 36 O LIG 1 2.076 -1.343 -1.015 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 1.831 -1.323 -2.421 0.00 0.00 +0.277 C ENDBRANCH 35 36 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 38 ATOM 38 C LIG 1 -4.012 1.715 -0.549 0.00 0.00 +0.098 C BRANCH 38 39 ATOM 39 C LIG 1 -5.156 2.112 -1.493 0.00 0.00 +0.037 C BRANCH 39 40 ATOM 40 C LIG 1 -5.072 3.528 -2.057 0.00 0.00 +0.211 C BRANCH 40 41 ATOM 41 N LIG 1 -5.218 4.522 -0.945 0.00 0.00 +0.022 N ATOM 42 O LIG 1 -4.176 4.987 -0.465 0.00 0.00 -0.132 OA ATOM 43 O LIG 1 -6.367 4.794 -0.576 0.00 0.00 -0.132 OA ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 11 38 TORSDOF 10