REMARK Name = BDB052631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.902 1.692 1.306 0.00 0.00 -0.017 A ATOM 2 C LIG 1 1.724 1.133 0.769 0.00 0.00 +0.019 A ATOM 3 C LIG 1 0.829 1.951 0.096 0.00 0.00 +0.009 A ATOM 4 C LIG 1 -0.471 1.707 -0.562 0.00 0.00 +0.048 C ATOM 5 C LIG 1 -0.927 3.047 -1.091 0.00 0.00 +0.249 C ATOM 6 N LIG 1 0.072 3.940 -0.745 0.00 0.00 -0.281 N ATOM 7 H LIG 1 0.029 4.922 -0.972 0.00 0.00 +0.155 HD ATOM 8 O LIG 1 -1.955 3.315 -1.686 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.042 0.492 -0.619 0.00 0.00 +0.039 C ATOM 10 C LIG 1 1.097 3.312 -0.050 0.00 0.00 +0.042 A ATOM 11 C LIG 1 2.236 3.903 0.454 0.00 0.00 +0.024 A ATOM 12 C LIG 1 3.138 3.080 1.137 0.00 0.00 +0.010 A ENDROOT BRANCH 9 13 ATOM 13 C LIG 1 -2.276 0.089 -1.208 0.00 0.00 +0.044 A ATOM 14 C LIG 1 -2.864 -1.175 -1.307 0.00 0.00 -0.011 A ATOM 15 C LIG 1 -4.115 -1.010 -1.972 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -5.164 -1.958 -2.339 0.00 0.00 +0.165 C ATOM 17 C LIG 1 -6.412 -1.360 -2.990 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -6.109 -0.094 -3.806 0.00 0.00 +0.014 C ATOM 19 C LIG 1 -5.375 0.974 -2.980 0.00 0.00 +0.054 C ATOM 20 O LIG 1 -5.088 -3.159 -2.086 0.00 0.00 -0.292 OA ATOM 21 C LIG 1 -4.240 0.328 -2.269 0.00 0.00 +0.027 A ATOM 22 N LIG 1 -3.135 0.983 -1.805 0.00 0.00 -0.358 N ATOM 23 H LIG 1 -2.972 1.982 -1.901 0.00 0.00 +0.166 HD BRANCH 14 24 ATOM 24 C LIG 1 -2.300 -2.472 -0.800 0.00 0.00 +0.049 C BRANCH 24 25 ATOM 25 C LIG 1 -2.805 -2.808 0.596 0.00 0.00 +0.125 C BRANCH 25 26 ATOM 26 C LIG 1 -2.012 -3.947 1.158 0.00 0.00 +0.305 C ATOM 27 O LIG 1 -0.836 -3.904 1.489 0.00 0.00 -0.251 OA BRANCH 26 28 ATOM 28 O LIG 1 -2.717 -5.089 1.261 0.00 0.00 -0.481 OA ATOM 29 H LIG 1 -2.079 -5.742 1.618 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 14 24 ENDBRANCH 9 13 BRANCH 1 34 ATOM 30 C LIG 1 6.154 0.052 2.394 0.00 0.00 +0.162 A ATOM 31 C LIG 1 5.694 -0.749 3.446 0.00 0.00 +0.158 A ATOM 32 C LIG 1 4.347 -0.767 3.799 0.00 0.00 +0.050 A ATOM 33 C LIG 1 3.441 0.030 3.097 0.00 0.00 +0.012 A ATOM 34 C LIG 1 3.865 0.850 2.039 0.00 0.00 -0.014 A ATOM 35 C LIG 1 5.233 0.846 1.700 0.00 0.00 +0.058 A BRANCH 30 37 ATOM 36 C LIG 1 7.989 0.756 1.041 0.00 0.00 +0.277 C ATOM 37 O LIG 1 7.496 -0.013 2.127 0.00 0.00 -0.491 OA ENDBRANCH 30 37 BRANCH 31 38 ATOM 38 O LIG 1 6.586 -1.527 4.136 0.00 0.00 -0.503 OA ATOM 39 H LIG 1 6.104 -2.056 4.790 0.00 0.00 +0.292 HD ENDBRANCH 31 38 ENDBRANCH 1 34 TORSDOF 8