REMARK Name = BDB045269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.838 -2.037 1.040 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.360 -2.982 0.123 0.00 0.00 -0.295 N ATOM 3 O LIG 1 0.114 -1.448 1.842 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 4.057 -0.204 0.494 0.00 0.00 +0.163 A ATOM 5 C LIG 1 4.951 -0.930 1.303 0.00 0.00 +0.162 A ATOM 6 C LIG 1 4.460 -2.005 2.052 0.00 0.00 +0.050 A ATOM 7 C LIG 1 3.112 -2.372 1.960 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.261 -1.684 1.093 0.00 0.00 +0.041 A ATOM 9 C LIG 1 2.718 -0.578 0.378 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 6.255 -0.509 1.297 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 7.190 -1.263 2.056 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 4.479 0.856 -0.270 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 4.584 2.038 0.536 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 5.127 3.175 -0.319 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 4.182 3.536 -1.460 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 3.884 5.086 -3.211 0.00 0.00 +0.193 C ATOM 17 O LIG 1 4.701 4.694 -2.117 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 1.143 -3.788 -0.844 0.00 0.00 +0.070 C ATOM 19 C LIG 1 1.969 -2.970 -1.835 0.00 0.00 +0.028 C ATOM 20 C LIG 1 1.972 -4.881 -0.172 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -1.077 -3.282 0.223 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 -1.968 -2.214 -0.442 0.00 0.00 +0.038 C ATOM 23 C LIG 1 -3.445 -2.425 -0.038 0.00 0.00 +0.073 C ATOM 24 C LIG 1 -3.974 -3.247 -1.226 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -3.331 -2.624 -2.388 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -3.355 -3.244 -3.196 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -1.959 -2.321 -1.975 0.00 0.00 +0.087 C BRANCH 23 28 ATOM 28 N LIG 1 -4.225 -1.179 0.048 0.00 0.00 -0.308 NA ATOM 29 H LIG 1 -4.086 -0.645 -0.815 0.00 0.00 +0.123 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.887 -0.364 1.212 0.00 0.00 +0.116 C BRANCH 30 31 ATOM 31 C LIG 1 -4.685 0.919 1.204 0.00 0.00 -0.033 A ATOM 32 C LIG 1 -4.093 2.127 0.804 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -4.828 3.326 0.780 0.00 0.00 -0.018 A ATOM 34 C LIG 1 -6.189 3.311 1.161 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -6.921 4.509 1.140 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -6.320 5.706 0.748 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -4.981 5.720 0.368 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -6.780 2.099 1.549 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -4.239 4.538 0.384 0.00 0.00 +0.008 A ATOM 40 C LIG 1 -6.038 0.916 1.566 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 13