REMARK Name = BDB045021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.679 -0.300 -0.203 0.00 0.00 +0.089 C ATOM 2 C LIG 1 -0.337 0.316 0.230 0.00 0.00 +0.028 C ATOM 3 C LIG 1 0.763 -0.753 0.176 0.00 0.00 +0.090 C ATOM 4 C LIG 1 0.445 -1.860 1.194 0.00 0.00 +0.093 C ATOM 5 N LIG 1 -0.988 -2.084 1.421 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -1.152 -3.035 1.747 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.824 -1.764 0.269 0.00 0.00 +0.093 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -4.075 0.127 -0.304 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -4.037 -0.437 -1.146 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -2.869 0.561 0.215 0.00 0.00 +0.218 C ATOM 11 O LIG 1 -2.771 1.570 0.905 0.00 0.00 -0.275 OA BRANCH 8 12 ATOM 12 C LIG 1 -5.317 0.880 -0.116 0.00 0.00 +0.099 C BRANCH 12 13 ATOM 13 C LIG 1 -6.378 0.388 -1.121 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 O LIG 1 -5.880 0.415 -2.468 0.00 0.00 -0.378 OA BRANCH 14 16 ATOM 15 C LIG 1 -5.434 1.603 -4.486 0.00 0.00 +0.034 C ATOM 16 C LIG 1 -5.925 1.714 -3.056 0.00 0.00 +0.156 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 17 ATOM 17 C LIG 1 -5.817 0.829 1.345 0.00 0.00 +0.027 C BRANCH 17 18 ATOM 18 C LIG 1 -6.151 -0.584 1.879 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -7.660 -0.845 1.868 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -5.625 -0.751 3.307 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 3 21 ATOM 21 C LIG 1 2.137 -0.146 0.492 0.00 0.00 +0.224 C ATOM 22 N LIG 1 3.245 -0.607 -0.260 0.00 0.00 -0.268 N ATOM 23 O LIG 1 2.210 0.711 1.378 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 4.549 -0.024 -0.036 0.00 0.00 +0.037 A ATOM 25 C LIG 1 5.447 0.166 -1.099 0.00 0.00 +0.024 A ATOM 26 C LIG 1 6.719 0.714 -0.891 0.00 0.00 +0.006 A ATOM 27 C LIG 1 7.138 1.088 0.390 0.00 0.00 -0.045 A ATOM 28 C LIG 1 6.250 0.900 1.455 0.00 0.00 +0.006 A ATOM 29 C LIG 1 4.978 0.352 1.243 0.00 0.00 +0.024 A BRANCH 27 30 ATOM 30 C LIG 1 8.518 1.684 0.594 0.00 0.00 +0.013 C ATOM 31 C LIG 1 8.440 3.115 1.131 0.00 0.00 +0.012 C ATOM 32 C LIG 1 9.380 0.807 1.506 0.00 0.00 +0.012 C ENDBRANCH 27 30 ENDBRANCH 22 24 BRANCH 22 33 ATOM 33 C LIG 1 3.076 -1.468 -1.422 0.00 0.00 +0.082 C ATOM 34 C LIG 1 2.728 -2.934 -1.272 0.00 0.00 +0.025 C ATOM 35 C LIG 1 4.066 -2.551 -1.804 0.00 0.00 +0.025 C ENDBRANCH 22 33 ENDBRANCH 3 21 TORSDOF 11