REMARK Name = BDB005769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.038 -0.557 0.051 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.644 -1.742 -0.337 0.00 0.00 +0.096 A ATOM 3 C LIG 1 0.063 -2.106 -1.483 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -0.305 -3.226 -2.225 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -1.393 -3.922 -1.740 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -2.088 -3.601 -0.617 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 1.092 -1.243 -1.726 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -1.718 -2.517 0.117 0.00 0.00 +0.099 A ATOM 9 C LIG 1 1.074 -0.366 -0.753 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 1.946 0.663 -0.564 0.00 0.00 -0.295 N ATOM 11 C LIG 1 2.916 0.567 0.546 0.00 0.00 +0.079 C ATOM 12 C LIG 1 3.904 1.748 0.511 0.00 0.00 +0.012 C ATOM 13 C LIG 1 4.854 1.695 1.720 0.00 0.00 +0.005 C ATOM 14 C LIG 1 5.558 0.345 1.871 0.00 0.00 +0.000 C ATOM 15 C LIG 1 4.576 -0.822 1.851 0.00 0.00 +0.002 C ATOM 16 C LIG 1 4.688 1.835 -0.812 0.00 0.00 +0.038 C ATOM 17 C LIG 1 3.877 1.409 -2.036 0.00 0.00 +0.132 C ATOM 18 C LIG 1 3.648 -0.783 0.636 0.00 0.00 +0.023 C ATOM 19 C LIG 1 2.363 1.385 -1.786 0.00 0.00 +0.139 C BRANCH 17 20 ATOM 20 O LIG 1 4.335 0.137 -2.499 0.00 0.00 -0.390 OA ATOM 21 H LIG 1 5.271 0.223 -2.743 0.00 0.00 +0.210 HD ENDBRANCH 17 20 ENDBRANCH 9 10 BRANCH 5 22 ATOM 22 C LIG 1 -1.876 -5.118 -2.448 0.00 0.00 +0.201 A ATOM 23 N LIG 1 -2.920 -5.794 -1.950 0.00 0.00 -0.270 N ATOM 24 H LIG 1 -3.433 -5.577 -1.112 0.00 0.00 +0.174 HD ATOM 25 C LIG 1 -3.147 -6.822 -2.776 0.00 0.00 +0.440 A ATOM 26 O LIG 1 -4.020 -7.665 -2.652 0.00 0.00 -0.221 OA ATOM 27 O LIG 1 -2.227 -6.769 -3.796 0.00 0.00 -0.295 OA ATOM 28 N LIG 1 -1.403 -5.624 -3.539 0.00 0.00 -0.053 NA ENDBRANCH 5 22 BRANCH 8 29 ATOM 29 C LIG 1 -2.476 -2.294 1.335 0.00 0.00 +0.022 A ATOM 30 C LIG 1 -3.824 -1.914 1.299 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -4.516 -1.705 2.487 0.00 0.00 +0.060 A ATOM 32 CL LIG 1 -6.161 -1.218 2.464 0.00 0.00 -0.082 Cl ATOM 33 C LIG 1 -3.844 -1.891 3.686 0.00 0.00 +0.130 A ATOM 34 N LIG 1 -2.547 -2.270 3.768 0.00 0.00 -0.261 NA ATOM 35 C LIG 1 -1.903 -2.478 2.594 0.00 0.00 +0.120 A ENDBRANCH 8 29 BRANCH 1 36 ATOM 36 C LIG 1 -0.546 0.423 0.997 0.00 0.00 +0.128 C BRANCH 36 41 ATOM 37 C LIG 1 -3.883 4.971 -0.589 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -3.314 3.693 0.024 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -2.060 4.001 0.851 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -1.445 2.731 1.435 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -1.129 1.693 0.346 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -2.387 1.391 -0.483 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -3.003 2.661 -1.067 0.00 0.00 +0.003 C ENDBRANCH 36 41 ENDBRANCH 1 36 TORSDOF 6