REMARK Name = BDB032104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.554 -1.735 -2.167 0.00 0.00 +0.056 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.596 0.526 -0.221 0.00 0.00 +0.160 A ATOM 3 N LIG 1 1.207 -0.465 -1.050 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -0.119 -0.631 -1.240 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -1.056 0.169 -0.618 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -0.564 1.145 0.215 0.00 0.00 +0.115 A ATOM 7 N LIG 1 0.748 1.343 0.435 0.00 0.00 -0.236 NA BRANCH 2 11 ATOM 8 C LIG 1 5.837 1.078 0.413 0.00 0.00 +0.124 A ATOM 9 C LIG 1 5.382 0.038 -0.414 0.00 0.00 +0.006 A ATOM 10 C LIG 1 3.997 -0.125 -0.617 0.00 0.00 +0.019 A ATOM 11 C LIG 1 3.046 0.712 -0.004 0.00 0.00 +0.020 A ATOM 12 C LIG 1 3.540 1.734 0.825 0.00 0.00 +0.015 A ATOM 13 C LIG 1 4.913 1.921 1.028 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 7.200 1.201 0.514 0.00 0.00 -0.492 OA BRANCH 14 16 ATOM 15 C LIG 1 9.206 1.920 1.580 0.00 0.00 +0.048 C ATOM 16 C LIG 1 7.696 2.072 1.535 0.00 0.00 +0.225 C ENDBRANCH 14 16 ENDBRANCH 8 14 BRANCH 9 17 ATOM 17 C LIG 1 6.344 -0.907 -1.099 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C LIG 1 6.954 -0.354 -2.366 0.00 0.00 +0.309 C ATOM 19 O LIG 1 6.806 -0.864 -3.468 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 7.729 0.739 -2.180 0.00 0.00 -0.480 OA ATOM 21 H LIG 1 7.730 1.034 -1.243 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 9 17 ENDBRANCH 2 11 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 -0.022 -3.127 -1.792 0.00 0.00 +0.014 C BRANCH 22 23 ATOM 23 C LIG 1 -0.131 -3.514 -0.314 0.00 0.00 +0.077 C BRANCH 23 24 ATOM 24 C LIG 1 -1.509 -3.382 0.275 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -1.703 -3.314 1.608 0.00 0.00 -0.280 N ATOM 26 C LIG 1 -3.052 -3.116 1.781 0.00 0.00 +0.347 A ATOM 27 O LIG 1 -3.637 -2.882 2.827 0.00 0.00 -0.245 OA ATOM 28 N LIG 1 -3.599 -3.189 0.501 0.00 0.00 -0.209 N ATOM 29 N LIG 1 -2.600 -3.337 -0.434 0.00 0.00 -0.153 NA BRANCH 25 30 ATOM 30 C LIG 1 -0.736 -3.258 2.688 0.00 0.00 +0.125 C ATOM 31 C LIG 1 -0.306 -1.832 2.993 0.00 0.00 +0.027 C ENDBRANCH 25 30 BRANCH 28 32 ATOM 32 C LIG 1 -4.945 -2.801 0.149 0.00 0.00 +0.184 C BRANCH 32 33 ATOM 33 C LIG 1 -5.023 -1.342 -0.236 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -4.953 -0.953 -1.577 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -4.987 0.401 -1.934 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -5.082 1.410 -0.963 0.00 0.00 -0.042 A ATOM 37 C LIG 1 -5.145 1.002 0.384 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -5.114 -0.349 0.743 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -5.113 2.906 -1.319 0.00 0.00 -0.013 C ATOM 40 C LIG 1 -3.905 3.617 -0.671 0.00 0.00 +0.015 C ATOM 41 C LIG 1 -6.419 3.540 -0.794 0.00 0.00 +0.015 C ATOM 42 C LIG 1 -5.047 3.189 -2.837 0.00 0.00 +0.015 C ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 14