REMARK Name = BDB006984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.125 -0.889 -0.559 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.107 -1.348 -0.114 0.00 0.00 -0.269 N ATOM 3 C LIG 1 -1.334 -0.678 -0.280 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -2.386 -1.448 0.221 0.00 0.00 -0.011 A ATOM 5 C LIG 1 -3.687 -0.955 0.221 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.920 0.329 -0.277 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -2.863 1.111 -0.781 0.00 0.00 -0.041 A ATOM 8 C LIG 1 -1.898 -2.800 0.703 0.00 0.00 +0.071 C ATOM 9 C LIG 1 -2.387 -3.099 2.127 0.00 0.00 +0.026 C ATOM 10 C LIG 1 -1.559 0.589 -0.791 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -0.360 -2.567 0.680 0.00 0.00 +0.133 C ATOM 12 O LIG 1 1.249 0.028 -1.375 0.00 0.00 -0.274 OA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -2.263 -3.914 -0.233 0.00 0.00 +0.149 A ATOM 14 O LIG 1 -1.840 -5.159 0.127 0.00 0.00 -0.358 OA ATOM 15 N LIG 1 -2.232 -6.079 -0.825 0.00 0.00 -0.083 NA ATOM 16 C LIG 1 -2.887 -5.381 -1.759 0.00 0.00 +0.081 A ATOM 17 C LIG 1 -3.454 -6.056 -2.947 0.00 0.00 +0.069 C ATOM 18 C LIG 1 -2.928 -4.007 -1.435 0.00 0.00 +0.071 A ENDBRANCH 8 13 BRANCH 1 19 ATOM 19 C LIG 1 2.358 -1.605 0.038 0.00 0.00 +0.181 C BRANCH 19 21 ATOM 20 C LIG 1 3.251 0.548 0.983 0.00 0.00 +0.097 C ATOM 21 N LIG 1 3.530 -0.731 0.278 0.00 0.00 -0.286 NA ATOM 22 C LIG 1 4.286 -0.480 -0.973 0.00 0.00 +0.103 C ATOM 23 C LIG 1 5.398 0.608 -0.855 0.00 0.00 +0.065 C ATOM 24 C LIG 1 5.030 1.899 -1.592 0.00 0.00 +0.025 C ATOM 25 N LIG 1 5.771 0.882 0.547 0.00 0.00 -0.311 NA ATOM 26 H LIG 1 6.067 -0.017 0.935 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 4.586 1.283 1.342 0.00 0.00 +0.102 C BRANCH 20 28 ATOM 28 C LIG 1 2.390 0.424 2.267 0.00 0.00 +0.179 C BRANCH 28 30 ATOM 29 C LIG 1 1.034 2.382 2.233 0.00 0.00 +0.194 C ATOM 30 O LIG 1 2.109 1.694 2.868 0.00 0.00 -0.381 OA ENDBRANCH 28 30 ENDBRANCH 20 28 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 7 31 ATOM 31 C LIG 1 -3.110 2.524 -1.263 0.00 0.00 +0.070 C BRANCH 31 32 ATOM 32 C LIG 1 -2.646 3.573 -0.276 0.00 0.00 -0.043 A ATOM 33 C LIG 1 -1.418 4.229 -0.455 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -0.979 5.176 0.473 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -1.758 5.475 1.589 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.978 4.828 1.779 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.420 3.881 0.853 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 7