REMARK Name = BDB051580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.955 -0.785 -1.605 0.00 0.00 +0.040 C ATOM 2 C LIG 1 0.505 -0.518 -1.165 0.00 0.00 +0.115 C ATOM 3 N LIG 1 -0.499 -1.156 -2.022 0.00 0.00 -0.285 N ATOM 4 C LIG 1 -1.868 -0.986 -1.864 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -2.230 -0.347 -0.698 0.00 0.00 -0.295 N ATOM 6 H LIG 1 -1.669 -0.643 0.085 0.00 0.00 +0.151 HD ATOM 7 O LIG 1 -2.696 -1.351 -2.694 0.00 0.00 -0.253 OA ATOM 8 C LIG 1 -0.013 -1.815 -3.231 0.00 0.00 +0.109 C ATOM 9 C LIG 1 0.956 -0.906 -3.974 0.00 0.00 +0.019 C ATOM 10 C LIG 1 2.137 -0.469 -3.102 0.00 0.00 +0.009 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 2.949 0.010 -0.720 0.00 0.00 +0.153 C BRANCH 11 12 ATOM 12 C LIG 1 4.392 -0.364 -1.011 0.00 0.00 -0.016 A ATOM 13 C LIG 1 5.243 0.545 -1.656 0.00 0.00 +0.044 A ATOM 14 C LIG 1 6.567 0.201 -1.911 0.00 0.00 +0.124 A ATOM 15 F LIG 1 7.367 1.081 -2.527 0.00 0.00 -0.205 F ATOM 16 C LIG 1 7.072 -1.038 -1.539 0.00 0.00 +0.038 A ATOM 17 C LIG 1 6.239 -1.954 -0.902 0.00 0.00 +0.003 A ATOM 18 C LIG 1 4.907 -1.620 -0.642 0.00 0.00 +0.006 A ENDBRANCH 11 12 BRANCH 11 19 ATOM 19 O LIG 1 2.686 -0.303 0.657 0.00 0.00 -0.370 OA BRANCH 19 20 ATOM 20 C LIG 1 2.596 0.833 1.527 0.00 0.00 +0.179 C BRANCH 20 21 ATOM 21 C LIG 1 3.936 1.530 1.764 0.00 0.00 +0.135 C BRANCH 21 23 ATOM 22 C LIG 1 6.147 1.058 2.698 0.00 0.00 +0.400 C ATOM 23 N LIG 1 4.939 0.613 2.258 0.00 0.00 -0.279 N ATOM 24 H LIG 1 4.949 -0.332 1.896 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 6.428 2.225 2.928 0.00 0.00 -0.226 OA BRANCH 22 27 ATOM 26 C LIG 1 8.301 0.363 3.256 0.00 0.00 +0.282 C ATOM 27 O LIG 1 6.990 0.005 2.819 0.00 0.00 -0.454 OA ENDBRANCH 22 27 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 1 11 BRANCH 5 28 ATOM 28 C LIG 1 -3.654 -0.120 -0.391 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 -3.776 0.263 1.103 0.00 0.00 +0.027 C BRANCH 29 30 ATOM 30 C LIG 1 -5.160 0.284 1.786 0.00 0.00 -0.009 C ATOM 31 C LIG 1 -5.930 1.597 1.580 0.00 0.00 +0.003 C ATOM 32 C LIG 1 -7.244 1.602 2.361 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -8.104 0.387 2.025 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -7.342 -0.917 2.240 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -6.029 -0.938 1.458 0.00 0.00 +0.003 C ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -4.246 0.944 -1.357 0.00 0.00 +0.100 C BRANCH 36 37 ATOM 37 N LIG 1 -5.625 0.651 -1.759 0.00 0.00 -0.328 NA ATOM 38 H LIG 1 -5.916 1.339 -2.453 0.00 0.00 +0.118 HD ATOM 39 H LIG 1 -5.620 -0.243 -2.257 0.00 0.00 +0.118 HD ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 5 28 TORSDOF 12