REMARK Name = BDB005247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.024 0.450 0.710 0.00 0.00 +0.146 A ATOM 2 N LIG 1 1.173 0.242 -0.387 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.086 0.438 0.089 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.497 0.428 -0.367 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.153 0.920 0.891 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.236 1.191 1.938 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.438 1.660 3.046 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.049 0.849 1.380 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.341 0.865 1.774 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.545 1.191 0.967 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.338 0.818 2.074 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.828 0.022 3.246 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.705 1.163 2.091 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.294 1.825 1.017 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.519 2.157 -0.084 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.233 2.973 -1.421 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.159 1.846 -0.112 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.016 -0.956 -0.754 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.673 -1.209 -1.983 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.901 -0.147 -3.024 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.160 -2.503 -2.252 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -2.993 -3.538 -1.335 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.592 -5.109 -1.698 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.344 -3.307 -0.132 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.864 -2.029 0.156 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 4.112 -0.921 0.403 0.00 0.00 +0.131 A ATOM 27 C LIG 1 3.481 0.297 0.697 0.00 0.00 +0.059 A ATOM 28 C LIG 1 4.279 1.406 1.016 0.00 0.00 +0.021 A ATOM 29 C LIG 1 5.680 1.322 0.999 0.00 0.00 -0.021 A ATOM 30 C LIG 1 6.284 0.109 0.641 0.00 0.00 +0.009 A ATOM 31 C LIG 1 5.503 -1.010 0.346 0.00 0.00 +0.047 A BRANCH 26 33 ATOM 32 C LIG 1 3.082 -2.768 1.288 0.00 0.00 +0.277 C ATOM 33 O LIG 1 3.387 -2.045 0.093 0.00 0.00 -0.494 OA ENDBRANCH 26 33 BRANCH 29 34 ATOM 34 C LIG 1 6.518 2.526 1.320 0.00 0.00 +0.191 C BRANCH 34 35 ATOM 35 O LIG 1 6.884 3.162 0.106 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 7.395 3.951 0.349 0.00 0.00 +0.210 HD ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.600 0.015 -1.764 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.122 -1.318 -2.331 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.223 1.185 -2.675 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7