REMARK Name = BDB005013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.890 -3.290 0.401 0.00 0.00 +0.099 C ATOM 2 C LIG 1 0.068 -3.526 1.572 0.00 0.00 +0.033 C ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 1.206 -1.028 -1.920 0.00 0.00 +0.034 A ATOM 4 C LIG 1 0.711 -1.658 -0.768 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -0.331 -2.599 -0.833 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.879 -2.893 -2.092 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -0.394 -2.271 -3.242 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.644 -1.342 -3.156 0.00 0.00 +0.023 A BRANCH 3 10 ATOM 9 C LIG 1 2.939 0.589 -2.728 0.00 0.00 +0.250 C ATOM 10 N LIG 1 2.246 -0.091 -1.742 0.00 0.00 -0.281 N ATOM 11 H LIG 1 2.553 0.032 -0.785 0.00 0.00 +0.155 HD ATOM 12 O LIG 1 2.836 0.442 -3.939 0.00 0.00 -0.270 OA BRANCH 9 17 ATOM 13 C LIG 1 6.758 4.380 -0.749 0.00 0.00 +0.065 C ATOM 14 C LIG 1 5.774 3.385 -1.287 0.00 0.00 +0.038 A ATOM 15 N LIG 1 4.605 3.240 -0.616 0.00 0.00 -0.259 NA ATOM 16 C LIG 1 3.711 2.348 -1.110 0.00 0.00 +0.124 A ATOM 17 C LIG 1 3.939 1.565 -2.232 0.00 0.00 +0.055 A ATOM 18 C LIG 1 5.139 1.743 -2.919 0.00 0.00 +0.016 A ATOM 19 C LIG 1 6.072 2.662 -2.440 0.00 0.00 +0.024 A ENDBRANCH 9 17 ENDBRANCH 3 10 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 N LIG 1 -2.179 -2.714 0.814 0.00 0.00 -0.322 N ATOM 21 H LIG 1 -2.818 -2.717 0.023 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 -2.264 -1.456 1.433 0.00 0.00 +0.130 A ATOM 23 C LIG 1 -3.530 -0.980 1.841 0.00 0.00 +0.042 A ATOM 24 C LIG 1 -3.571 0.296 2.438 0.00 0.00 +0.088 A ATOM 25 C LIG 1 -4.831 0.792 2.839 0.00 0.00 +0.064 A ATOM 26 C LIG 1 -6.007 0.038 2.667 0.00 0.00 +0.035 A ATOM 27 C LIG 1 -5.947 -1.218 2.095 0.00 0.00 +0.042 A ATOM 28 CL LIG 1 -7.378 -2.147 1.891 0.00 0.00 -0.083 Cl ATOM 29 N LIG 1 -2.433 1.000 2.616 0.00 0.00 -0.235 NA ATOM 30 C LIG 1 -1.284 0.441 2.223 0.00 0.00 +0.223 A ATOM 31 C LIG 1 -4.724 -1.728 1.686 0.00 0.00 +0.033 A ATOM 32 N LIG 1 -1.146 -0.751 1.647 0.00 0.00 -0.220 NA BRANCH 25 33 ATOM 33 C LIG 1 -5.019 2.134 3.474 0.00 0.00 +0.244 C ATOM 34 O LIG 1 -6.119 2.504 3.869 0.00 0.00 -0.270 OA ATOM 35 N LIG 1 -3.938 2.951 3.607 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -4.051 3.836 4.081 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -3.008 2.634 3.348 0.00 0.00 +0.145 HD ENDBRANCH 25 33 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 6