REMARK Name = BDB010015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.475 -0.561 -0.964 0.00 0.00 +0.148 A ATOM 2 N LIG 1 0.126 -0.255 -1.035 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.584 -1.347 -0.577 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.403 -2.263 -0.242 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.167 -3.489 0.245 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.137 -3.747 0.348 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.179 -2.925 0.049 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.928 -1.677 -0.400 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.653 -1.768 -0.463 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 4.320 1.439 -4.547 0.00 0.00 +0.044 C ATOM 11 C LIG 1 3.960 1.300 -3.097 0.00 0.00 -0.050 A ATOM 12 C LIG 1 2.919 0.452 -2.702 0.00 0.00 +0.018 A ATOM 13 C LIG 1 2.563 0.338 -1.349 0.00 0.00 +0.059 A ATOM 14 C LIG 1 3.278 1.057 -0.375 0.00 0.00 +0.131 A ATOM 15 C LIG 1 4.294 1.927 -0.772 0.00 0.00 +0.046 A ATOM 16 C LIG 1 4.628 2.051 -2.124 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 2.882 0.880 0.925 0.00 0.00 -0.491 OA BRANCH 17 18 ATOM 18 C LIG 1 3.871 0.990 1.947 0.00 0.00 +0.231 C BRANCH 18 19 ATOM 19 C LIG 1 4.920 -0.126 1.936 0.00 0.00 +0.069 C BRANCH 19 20 ATOM 20 C LIG 1 4.318 -1.528 1.944 0.00 0.00 +0.159 C BRANCH 20 21 ATOM 21 O LIG 1 4.284 -2.056 0.627 0.00 0.00 -0.395 OA ATOM 22 H LIG 1 3.364 -1.970 0.294 0.00 0.00 +0.209 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 C LIG 1 -1.553 -5.098 0.865 0.00 0.00 +0.375 C ATOM 24 O LIG 1 -0.815 -5.997 1.229 0.00 0.00 -0.242 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.914 -5.199 0.883 0.00 0.00 -0.475 OA ATOM 26 H LIG 1 -3.303 -4.360 0.538 0.00 0.00 +0.296 HD ENDBRANCH 23 25 ENDBRANCH 6 23 BRANCH 8 27 ATOM 27 N LIG 1 -2.981 -0.821 -0.686 0.00 0.00 -0.324 N ATOM 28 H LIG 1 -2.717 0.153 -0.665 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 -4.262 -1.039 -0.017 0.00 0.00 +0.072 C ATOM 30 C LIG 1 -5.363 -0.461 -0.908 0.00 0.00 +0.028 C BRANCH 29 31 ATOM 31 C LIG 1 -4.250 -0.327 1.314 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -3.673 -0.980 2.546 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -5.158 -0.778 2.432 0.00 0.00 +0.005 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 8 27 BRANCH 2 34 ATOM 34 C LIG 1 -0.421 0.991 -1.561 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 -1.024 1.900 -0.511 0.00 0.00 -0.028 A ATOM 36 C LIG 1 -0.559 1.952 0.813 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -1.149 2.811 1.744 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -2.199 3.639 1.357 0.00 0.00 +0.041 A ATOM 39 CL LIG 1 -2.929 4.689 2.506 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 -2.657 3.623 0.043 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -2.067 2.764 -0.888 0.00 0.00 +0.007 A ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 13