REMARK Name = BDB021404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.029 1.912 -0.460 0.00 0.00 +0.017 C ATOM 2 C LIG 1 0.560 2.205 0.957 0.00 0.00 +0.007 C ATOM 3 C LIG 1 0.963 0.888 1.613 0.00 0.00 -0.027 A ATOM 4 C LIG 1 0.018 0.170 2.377 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.360 -1.052 2.976 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.640 -1.582 2.815 0.00 0.00 +0.014 A ATOM 7 C LIG 1 2.572 -0.903 2.030 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -1.376 0.670 2.547 0.00 0.00 +0.247 C ATOM 9 O LIG 1 -2.245 -0.076 2.991 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -1.629 1.979 2.159 0.00 0.00 -0.294 N ATOM 11 C LIG 1 2.243 0.329 1.446 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -0.537 2.877 1.815 0.00 0.00 +0.119 C ATOM 13 C LIG 1 1.726 3.211 0.844 0.00 0.00 +0.017 C ENDROOT BRANCH 7 14 ATOM 14 C LIG 1 3.927 -1.485 1.866 0.00 0.00 +0.247 C ATOM 15 N LIG 1 4.500 -1.457 0.598 0.00 0.00 -0.291 N ATOM 16 C LIG 1 5.796 -2.084 0.384 0.00 0.00 +0.079 C ATOM 17 C LIG 1 6.588 -1.199 -0.594 0.00 0.00 +0.054 C ATOM 18 C LIG 1 5.833 -0.927 -1.906 0.00 0.00 +0.118 C ATOM 19 C LIG 1 4.315 -0.778 -1.719 0.00 0.00 +0.054 C ATOM 20 C LIG 1 5.412 -3.439 -0.225 0.00 0.00 +0.024 C ATOM 21 C LIG 1 4.052 -3.188 -0.900 0.00 0.00 +0.024 C ATOM 22 C LIG 1 3.750 -1.706 -0.631 0.00 0.00 +0.079 C ATOM 23 O LIG 1 4.492 -1.932 2.860 0.00 0.00 -0.270 OA BRANCH 18 24 ATOM 24 O LIG 1 6.080 -1.981 -2.838 0.00 0.00 -0.392 OA ATOM 25 H LIG 1 7.032 -1.982 -3.038 0.00 0.00 +0.210 HD ENDBRANCH 18 24 ENDBRANCH 7 14 BRANCH 10 26 ATOM 26 C LIG 1 -2.952 2.553 2.396 0.00 0.00 +0.141 C BRANCH 26 27 ATOM 27 C LIG 1 -3.818 2.658 1.124 0.00 0.00 +0.149 C BRANCH 27 28 ATOM 28 C LIG 1 -4.123 1.288 0.441 0.00 0.00 +0.088 C ATOM 29 N LIG 1 -4.756 0.295 1.335 0.00 0.00 -0.307 NA ATOM 30 H LIG 1 -4.172 0.177 2.170 0.00 0.00 +0.123 HD ATOM 31 C LIG 1 -4.811 -1.020 0.683 0.00 0.00 +0.117 C ATOM 32 C LIG 1 -5.349 -0.997 -0.729 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -5.411 0.202 -1.459 0.00 0.00 -0.041 A ATOM 34 C LIG 1 -5.891 0.193 -2.776 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -6.281 -1.004 -3.375 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.202 -2.198 -2.661 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.737 -2.195 -1.346 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -5.026 1.502 -0.796 0.00 0.00 +0.056 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 O LIG 1 -5.032 3.363 1.421 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 -4.811 4.162 1.926 0.00 0.00 +0.210 HD ENDBRANCH 27 39 ENDBRANCH 26 27 ENDBRANCH 10 26 TORSDOF 6