REMARK Name = BDB001358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.744 -6.043 -1.479 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.154 -5.004 -0.570 0.00 0.00 -0.050 A ATOM 3 C LIG 1 -0.858 -3.818 -0.312 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -0.293 -2.822 0.513 0.00 0.00 +0.003 A ATOM 5 C LIG 1 -0.759 -1.554 0.980 0.00 0.00 -0.020 A ATOM 6 C LIG 1 0.243 -1.024 1.767 0.00 0.00 +0.091 A ATOM 7 N LIG 1 1.295 -1.907 1.787 0.00 0.00 -0.342 N ATOM 8 C LIG 1 0.981 -3.031 1.049 0.00 0.00 +0.050 A ATOM 9 C LIG 1 1.706 -4.205 0.790 0.00 0.00 +0.026 A ATOM 10 C LIG 1 1.120 -5.180 -0.027 0.00 0.00 +0.005 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 2.528 -1.684 2.536 0.00 0.00 +0.157 C BRANCH 11 12 ATOM 12 C LIG 1 3.442 -0.706 1.840 0.00 0.00 -0.028 A ATOM 13 C LIG 1 3.664 0.569 2.379 0.00 0.00 +0.009 A ATOM 14 C LIG 1 4.516 1.479 1.742 0.00 0.00 +0.046 A ATOM 15 C LIG 1 5.160 1.126 0.557 0.00 0.00 +0.121 A ATOM 16 C LIG 1 4.941 -0.141 0.015 0.00 0.00 +0.046 A ATOM 17 C LIG 1 4.091 -1.052 0.648 0.00 0.00 +0.009 A BRANCH 15 18 ATOM 18 O LIG 1 6.016 1.912 -0.163 0.00 0.00 -0.487 OA BRANCH 18 19 ATOM 19 C LIG 1 6.284 3.219 0.345 0.00 0.00 +0.264 C BRANCH 19 20 ATOM 20 C LIG 1 7.284 3.902 -0.559 0.00 0.00 -0.010 A ATOM 21 C LIG 1 7.018 5.173 -1.090 0.00 0.00 +0.007 A ATOM 22 C LIG 1 7.956 5.810 -1.905 0.00 0.00 +0.000 A ATOM 23 C LIG 1 9.169 5.187 -2.194 0.00 0.00 +0.000 A ATOM 24 C LIG 1 9.447 3.927 -1.669 0.00 0.00 +0.000 A ATOM 25 C LIG 1 8.511 3.289 -0.854 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 7 11 BRANCH 5 26 ATOM 26 C LIG 1 -2.092 -0.930 0.695 0.00 0.00 +0.071 C BRANCH 26 27 ATOM 27 CA LIG 1 -3.238 -1.625 1.444 0.00 0.00 +0.186 C BRANCH 27 28 ATOM 28 N LIG 1 -4.545 -1.207 0.942 0.00 0.00 -0.298 N ATOM 29 H LIG 1 -5.018 -0.462 1.448 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -5.038 -1.644 -0.261 0.00 0.00 +0.248 C ATOM 31 O LIG 1 -4.482 -2.521 -0.915 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -6.304 -1.026 -0.751 0.00 0.00 +0.079 A ATOM 33 C LIG 1 -6.770 0.238 -0.359 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -7.992 0.726 -0.840 0.00 0.00 +0.047 A ATOM 35 C LIG 1 -8.733 -0.022 -1.754 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -8.261 -1.261 -2.181 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -7.054 -1.760 -1.684 0.00 0.00 +0.017 A BRANCH 33 38 ATOM 38 O LIG 1 -6.102 1.030 0.542 0.00 0.00 -0.455 OA BRANCH 38 39 ATOM 39 C LIG 1 -5.085 1.839 0.074 0.00 0.00 +0.128 A ATOM 40 C LIG 1 -4.337 2.474 1.070 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -3.265 3.300 0.729 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -2.939 3.497 -0.611 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -3.685 2.870 -1.608 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -4.760 2.043 -1.270 0.00 0.00 +0.046 A ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 45 ATOM 45 C LIG 1 -3.180 -1.274 2.934 0.00 0.00 +0.326 C ATOM 46 O LIG 1 -3.837 -0.375 3.449 0.00 0.00 -0.249 OA BRANCH 45 47 ATOM 47 OXT LIG 1 -2.331 -2.044 3.657 0.00 0.00 -0.479 OA ATOM 48 HXT LIG 1 -1.825 -2.683 3.113 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 27 45 ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 13