REMARK Name = BDB018166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.005 0.927 0.882 0.00 0.00 +0.252 C ATOM 2 C LIG 1 0.768 1.915 -0.267 0.00 0.00 +0.198 C ATOM 3 C LIG 1 -0.669 2.344 -0.004 0.00 0.00 +0.120 C ATOM 4 C LIG 1 -1.321 3.056 -1.181 0.00 0.00 +0.047 C ATOM 5 C LIG 1 -1.319 1.035 0.471 0.00 0.00 +0.159 C ATOM 6 O LIG 1 -0.268 0.297 1.151 0.00 0.00 -0.347 OA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 6.111 -2.241 -0.667 0.00 0.00 +0.066 C ATOM 8 C LIG 1 5.255 -1.028 -0.477 0.00 0.00 +0.051 A ATOM 9 C LIG 1 3.934 -1.065 -0.005 0.00 0.00 +0.040 A ATOM 10 C LIG 1 3.031 -2.076 0.417 0.00 0.00 +0.031 A ATOM 11 C LIG 1 1.860 -1.455 0.794 0.00 0.00 +0.091 A ATOM 12 N LIG 1 2.001 -0.102 0.587 0.00 0.00 -0.303 N ATOM 13 C LIG 1 3.273 0.151 0.122 0.00 0.00 +0.146 A ATOM 14 N LIG 1 3.777 1.367 -0.163 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 5.050 1.286 -0.598 0.00 0.00 +0.223 A ATOM 16 N LIG 1 5.800 0.183 -0.771 0.00 0.00 -0.240 NA ENDBRANCH 1 12 BRANCH 2 17 ATOM 17 O LIG 1 1.623 3.063 -0.243 0.00 0.00 -0.384 OA ATOM 18 H LIG 1 2.541 2.710 -0.274 0.00 0.00 +0.210 HD ENDBRANCH 2 17 BRANCH 3 19 ATOM 19 O LIG 1 -0.663 3.283 1.092 0.00 0.00 -0.384 OA ATOM 20 H LIG 1 0.081 3.892 0.903 0.00 0.00 +0.210 HD ENDBRANCH 3 19 BRANCH 5 21 ATOM 21 C LIG 1 -1.888 0.147 -0.651 0.00 0.00 +0.070 C BRANCH 21 22 ATOM 22 C LIG 1 -2.728 -1.005 -0.126 0.00 0.00 -0.039 A ATOM 23 C LIG 1 -4.097 -0.862 0.195 0.00 0.00 -0.018 A ATOM 24 C LIG 1 -4.809 -1.985 0.658 0.00 0.00 +0.026 A ATOM 25 C LIG 1 -4.175 -3.216 0.817 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -5.069 -4.571 1.391 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -2.827 -3.357 0.513 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -2.109 -2.258 0.043 0.00 0.00 +0.005 A BRANCH 23 29 ATOM 29 C LIG 1 -4.843 0.440 0.040 0.00 0.00 +0.191 C BRANCH 29 30 ATOM 30 O LIG 1 -5.070 0.689 -1.339 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -5.657 1.461 -1.390 0.00 0.00 +0.210 HD ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 21 22 ENDBRANCH 5 21 TORSDOF 7