REMARK Name = BDB049138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.644 0.892 1.308 0.00 0.00 +0.157 C ENDROOT BRANCH 1 3 ATOM 2 CA LIG 1 0.999 2.806 0.765 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.430 1.562 0.462 0.00 0.00 +0.016 A ATOM 4 C LIG 1 1.073 1.111 -0.754 0.00 0.00 +0.006 A ATOM 5 C LIG 1 2.050 2.050 -1.090 0.00 0.00 +0.049 A ATOM 6 C LIG 1 2.905 1.913 -2.193 0.00 0.00 +0.046 A ATOM 7 C LIG 1 2.746 0.784 -2.994 0.00 0.00 +0.043 A ATOM 8 C LIG 1 1.778 -0.170 -2.709 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 3.786 0.563 -4.348 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 0.943 -0.018 -1.595 0.00 0.00 +0.012 A ATOM 11 N LIG 1 1.989 3.049 -0.156 0.00 0.00 -0.349 N ATOM 12 H LIG 1 2.576 3.873 -0.140 0.00 0.00 +0.166 HD BRANCH 2 14 ATOM 13 O LIG 1 -0.250 3.692 2.606 0.00 0.00 -0.243 OA ATOM 14 C LIG 1 0.680 3.732 1.820 0.00 0.00 +0.354 C BRANCH 14 15 ATOM 15 OXT LIG 1 1.562 4.755 1.847 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 1.225 5.297 2.594 0.00 0.00 +0.295 HD ENDBRANCH 14 15 ENDBRANCH 2 14 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 -0.096 0.288 2.574 0.00 0.00 +0.173 A ATOM 18 N LIG 1 0.852 -0.697 2.697 0.00 0.00 -0.223 N ATOM 19 N LIG 1 1.045 -0.980 4.001 0.00 0.00 -0.044 NA ATOM 20 N LIG 1 0.237 -0.166 4.662 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -0.482 0.612 3.797 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 1.562 -1.473 1.701 0.00 0.00 +0.182 C BRANCH 22 23 ATOM 23 C LIG 1 2.928 -0.930 1.322 0.00 0.00 -0.026 A ATOM 24 C LIG 1 3.620 -1.567 0.275 0.00 0.00 +0.007 A ATOM 25 C LIG 1 4.865 -1.095 -0.158 0.00 0.00 +0.020 A ATOM 26 C LIG 1 5.442 0.008 0.464 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 6.960 0.605 -0.085 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 4.790 0.635 1.523 0.00 0.00 +0.020 A ATOM 29 C LIG 1 3.545 0.166 1.956 0.00 0.00 +0.007 A ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 30 ATOM 30 N LIG 1 -1.450 -0.103 0.567 0.00 0.00 -0.303 NA ATOM 31 H LIG 1 -2.001 -0.600 1.271 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 -2.415 0.557 -0.332 0.00 0.00 +0.085 C BRANCH 32 33 ATOM 33 C LIG 1 -3.444 -0.413 -0.955 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -2.796 -1.456 -1.887 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -3.662 -2.704 -2.106 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -5.150 -2.408 -1.959 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -5.490 -1.863 -0.569 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -4.335 -1.099 0.090 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 9