REMARK Name = BDB020613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.000 -1.174 -0.064 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -1.935 0.298 -0.070 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -3.264 1.007 -0.113 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.707 0.898 -0.024 0.00 0.00 +0.044 A ATOM 5 N LIG 1 0.444 0.058 -0.018 0.00 0.00 -0.318 N ATOM 6 C LIG 1 0.380 -1.332 0.001 0.00 0.00 +0.048 A ATOM 7 C LIG 1 1.658 -1.846 0.032 0.00 0.00 +0.036 A ATOM 8 C LIG 1 2.562 -0.756 0.005 0.00 0.00 +0.001 A ATOM 9 C LIG 1 1.789 0.390 -0.049 0.00 0.00 +0.100 A ATOM 10 C LIG 1 -0.898 -1.944 -0.009 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 4.019 -0.759 -0.011 0.00 0.00 -0.016 A ATOM 12 C LIG 1 4.716 -1.823 -0.590 0.00 0.00 +0.010 A ATOM 13 C LIG 1 6.120 -1.839 -0.611 0.00 0.00 +0.024 A ATOM 14 C LIG 1 6.873 -0.793 -0.065 0.00 0.00 +0.030 A ATOM 15 C LIG 1 6.159 0.259 0.531 0.00 0.00 +0.024 A ATOM 16 C LIG 1 4.758 0.281 0.559 0.00 0.00 +0.010 A BRANCH 14 17 ATOM 17 N LIG 1 8.277 -0.764 -0.056 0.00 0.00 -0.326 N ATOM 18 C LIG 1 9.001 -2.017 -0.360 0.00 0.00 +0.133 C ATOM 19 C LIG 1 10.503 -1.828 -0.092 0.00 0.00 +0.178 C ATOM 20 O LIG 1 11.038 -0.743 -0.866 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 10.365 0.480 -0.525 0.00 0.00 +0.178 C ATOM 22 C LIG 1 8.852 0.392 -0.788 0.00 0.00 +0.133 C ENDBRANCH 14 17 ENDBRANCH 8 11 BRANCH 1 25 ATOM 23 N LIG 1 -3.906 -1.896 -1.327 0.00 0.00 -0.307 N ATOM 24 H LIG 1 -3.405 -1.453 -2.086 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -3.275 -1.951 -0.105 0.00 0.00 +0.245 C ATOM 26 O LIG 1 -3.649 -2.619 0.850 0.00 0.00 -0.270 OA BRANCH 23 27 ATOM 27 C LIG 1 -4.955 -2.837 -1.677 0.00 0.00 +0.145 C BRANCH 27 34 ATOM 28 C LIG 1 -9.832 -2.275 1.449 0.00 0.00 +0.063 C ATOM 29 C LIG 1 -8.607 -2.328 0.592 0.00 0.00 +0.016 A ATOM 30 N LIG 1 -7.941 -3.524 0.525 0.00 0.00 -0.326 N ATOM 31 H LIG 1 -8.289 -4.334 1.023 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 -6.806 -3.745 -0.214 0.00 0.00 +0.254 A ATOM 33 O LIG 1 -6.321 -4.870 -0.294 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 -6.237 -2.562 -0.945 0.00 0.00 +0.037 A ATOM 35 C LIG 1 -6.931 -1.400 -0.914 0.00 0.00 -0.039 A ATOM 36 C LIG 1 -6.566 -0.154 -1.670 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -8.138 -1.284 -0.107 0.00 0.00 +0.024 A ENDBRANCH 27 34 ENDBRANCH 23 27 ENDBRANCH 1 25 BRANCH 4 38 ATOM 38 C LIG 1 -0.474 2.419 0.045 0.00 0.00 +0.101 C ATOM 39 C LIG 1 -0.625 2.979 -1.383 0.00 0.00 +0.031 C BRANCH 38 40 ATOM 40 N LIG 1 -1.318 3.110 1.049 0.00 0.00 -0.290 NA ATOM 41 C LIG 1 -1.231 4.585 0.970 0.00 0.00 +0.113 C ATOM 42 C LIG 1 -1.679 5.258 2.276 0.00 0.00 +0.175 C ATOM 43 O LIG 1 -0.821 4.940 3.379 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 -0.223 3.641 3.267 0.00 0.00 +0.175 C ATOM 45 C LIG 1 -1.062 2.654 2.438 0.00 0.00 +0.113 C ENDBRANCH 38 40 ENDBRANCH 4 38 TORSDOF 7