REMARK Name = BDB006289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.274 0.638 0.579 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.383 -0.053 -0.271 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.863 0.437 0.069 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.313 0.412 -0.275 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.878 1.398 0.704 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.893 1.872 1.609 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.012 2.641 2.550 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.659 1.267 1.161 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.598 1.296 1.576 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.228 1.766 0.722 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -5.125 1.474 -0.479 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.709 1.002 -1.534 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.456 1.800 -0.358 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -7.034 1.597 -1.165 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -6.999 2.420 0.736 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -6.225 2.731 1.780 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.876 3.515 3.165 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.820 2.391 1.762 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 19 C LIG 1 3.461 0.807 -0.556 0.00 0.00 +0.245 A ATOM 20 C LIG 1 2.678 0.729 0.570 0.00 0.00 +0.145 A ATOM 21 C LIG 1 3.365 0.835 1.755 0.00 0.00 +0.147 A ATOM 22 N LIG 1 4.711 0.905 1.833 0.00 0.00 -0.220 NA ATOM 23 C LIG 1 5.410 0.907 0.687 0.00 0.00 +0.220 A ATOM 24 N LIG 1 4.809 0.869 -0.513 0.00 0.00 -0.178 NA BRANCH 23 25 ATOM 25 N LIG 1 6.801 0.988 0.742 0.00 0.00 -0.306 N ATOM 26 C LIG 1 7.485 0.509 -0.447 0.00 0.00 +0.132 C ATOM 27 C LIG 1 7.379 0.625 2.026 0.00 0.00 +0.132 C ENDBRANCH 23 25 BRANCH 19 29 ATOM 28 C LIG 1 3.759 1.119 -2.868 0.00 0.00 +0.279 C ATOM 29 O LIG 1 2.849 0.956 -1.784 0.00 0.00 -0.478 OA ENDBRANCH 19 29 ENDBRANCH 1 20 BRANCH 4 30 ATOM 30 C LIG 1 -2.808 -1.005 -0.027 0.00 0.00 -0.022 A ATOM 31 C LIG 1 -3.347 -1.741 -1.097 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -3.836 -3.038 -0.909 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -3.799 -3.624 0.358 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -3.276 -2.905 1.435 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -2.790 -1.608 1.246 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -4.300 -4.953 0.551 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -4.705 -6.029 0.707 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 0.797 -1.125 -1.250 0.00 0.00 +0.032 C ATOM 39 C LIG 1 0.436 -2.520 -0.735 0.00 0.00 +0.014 C ATOM 40 C LIG 1 0.210 -0.882 -2.640 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 7