REMARK Name = BDB006276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.794 -0.448 0.195 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.855 -0.279 -0.844 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.364 -0.471 -0.230 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.821 -0.547 -0.489 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.343 -0.913 0.850 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.312 -1.155 1.797 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.398 -1.625 2.919 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.094 -0.837 1.079 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.201 -0.886 1.349 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.694 -1.038 1.137 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.208 -0.585 2.498 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -3.515 0.121 3.228 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.530 -0.927 2.799 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.058 -0.567 4.105 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.398 -1.415 1.838 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.983 -1.654 0.589 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -7.068 -2.232 -0.616 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.597 -1.470 0.237 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 22 ATOM 19 C LIG 1 5.785 0.538 0.352 0.00 0.00 +0.218 A ATOM 20 N LIG 1 5.418 -0.652 0.841 0.00 0.00 -0.178 NA ATOM 21 C LIG 1 4.105 -0.967 0.790 0.00 0.00 +0.245 A ATOM 22 C LIG 1 3.162 -0.143 0.221 0.00 0.00 +0.145 A ATOM 23 C LIG 1 3.633 1.061 -0.236 0.00 0.00 +0.147 A ATOM 24 N LIG 1 4.934 1.413 -0.200 0.00 0.00 -0.221 NA BRANCH 19 26 ATOM 25 C LIG 1 8.070 -0.135 0.237 0.00 0.00 +0.128 C ATOM 26 N LIG 1 7.112 0.937 0.385 0.00 0.00 -0.316 N ATOM 27 H LIG 1 7.198 1.698 -0.279 0.00 0.00 +0.149 HD ENDBRANCH 19 26 BRANCH 21 28 ATOM 28 O LIG 1 3.733 -2.234 1.187 0.00 0.00 -0.478 OA ATOM 29 C LIG 1 4.643 -2.814 2.116 0.00 0.00 +0.279 C ENDBRANCH 21 28 ENDBRANCH 1 22 BRANCH 4 30 ATOM 30 C LIG 1 -2.248 0.822 -0.978 0.00 0.00 -0.022 A ATOM 31 C LIG 1 -2.584 0.996 -2.332 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -2.980 2.247 -2.815 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -3.050 3.345 -1.953 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -2.721 3.186 -0.605 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -2.324 1.936 -0.121 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -3.457 4.626 -2.451 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -3.786 5.660 -2.863 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 1.118 -0.103 -2.320 0.00 0.00 +0.032 C ATOM 39 C LIG 1 1.224 1.355 -2.757 0.00 0.00 +0.014 C ATOM 40 C LIG 1 2.272 -0.948 -2.856 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 7