REMARK Name = BDB005840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.214 1.666 0.607 0.00 0.00 +0.140 A ATOM 2 N LIG 1 -0.751 0.578 -0.131 0.00 0.00 -0.323 N ATOM 3 C LIG 1 -1.618 -0.488 0.094 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.501 -0.001 1.053 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -3.495 -0.809 1.604 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.543 -2.107 1.137 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.712 -2.588 0.186 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.754 -1.802 -0.376 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.258 1.308 1.333 0.00 0.00 -0.229 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.537 -3.079 1.654 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -5.556 -2.694 2.441 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -5.829 -1.784 2.762 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.272 -3.796 2.714 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.287 -3.830 3.390 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.675 -4.868 2.106 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.537 -4.350 1.412 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.992 -2.434 -1.438 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.105 -3.486 -1.174 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.598 -4.076 -2.219 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.713 -5.345 -1.914 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.390 -3.606 -3.506 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.469 -2.604 -3.811 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.153 -2.062 -2.773 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.678 3.083 0.639 0.00 0.00 +0.184 C BRANCH 24 25 ATOM 25 C LIG 1 0.124 3.382 1.916 0.00 0.00 +0.036 C ATOM 26 C LIG 1 -0.738 3.498 3.166 0.00 0.00 +0.007 C ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 O LIG 1 0.154 3.304 -0.501 0.00 0.00 -0.369 OA BRANCH 27 29 ATOM 28 C LIG 1 -1.137 4.658 -2.037 0.00 0.00 +0.034 C ATOM 29 C LIG 1 0.029 4.607 -1.067 0.00 0.00 +0.157 C ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 2 30 ATOM 30 C LIG 1 0.425 0.560 -0.989 0.00 0.00 +0.127 C BRANCH 30 31 ATOM 31 C LIG 1 1.781 0.630 -0.258 0.00 0.00 +0.009 C ATOM 32 C LIG 1 2.893 0.960 -1.275 0.00 0.00 +0.005 C ATOM 33 C LIG 1 4.266 0.571 -0.741 0.00 0.00 +0.003 C ATOM 34 C LIG 1 4.378 -0.949 -0.537 0.00 0.00 -0.014 C ATOM 35 C LIG 1 5.428 -1.264 0.529 0.00 0.00 +0.007 C ATOM 36 C LIG 1 3.023 -1.598 -0.203 0.00 0.00 +0.003 C ATOM 37 C LIG 1 2.095 -0.648 0.549 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8