REMARK Name = BDB005358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.706 -0.423 0.604 0.00 0.00 +0.147 A ATOM 2 N LIG 1 0.815 -0.330 -0.470 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.422 -0.340 0.093 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.836 -0.221 -0.315 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.483 -0.449 1.018 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.543 -0.568 2.078 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.744 -0.694 3.275 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.257 -0.506 1.428 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.052 -0.594 1.754 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.855 -0.821 1.118 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.302 -1.952 1.841 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.393 -2.952 2.508 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.686 -2.215 1.930 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.618 -1.412 1.278 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.175 -0.332 0.532 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.313 0.666 -0.288 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.813 -0.038 0.450 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 3.885 0.777 0.293 0.00 0.00 +0.225 A ATOM 19 C LIG 1 3.162 -0.392 0.521 0.00 0.00 +0.079 A ATOM 20 C LIG 1 3.889 -1.568 0.751 0.00 0.00 +0.023 A ATOM 21 C LIG 1 5.287 -1.556 0.696 0.00 0.00 -0.015 A ATOM 22 C LIG 1 5.902 -0.341 0.412 0.00 0.00 +0.119 A ATOM 23 N LIG 1 5.236 0.816 0.203 0.00 0.00 -0.220 NA BRANCH 18 25 ATOM 24 C LIG 1 4.002 3.112 0.118 0.00 0.00 +0.279 C ATOM 25 O LIG 1 3.176 1.954 0.134 0.00 0.00 -0.479 OA ENDBRANCH 18 25 BRANCH 21 26 ATOM 26 C LIG 1 6.095 -2.805 0.929 0.00 0.00 +0.155 C BRANCH 26 27 ATOM 27 C LIG 1 6.929 -2.738 2.138 0.00 0.00 +0.067 C ATOM 28 N LIG 1 7.611 -2.694 3.076 0.00 0.00 -0.196 NA ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 -2.122 1.128 -0.950 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -2.544 1.191 -2.289 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -2.796 2.423 -2.900 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -2.628 3.611 -2.184 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -2.208 3.563 -0.853 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -1.956 2.332 -0.241 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -2.881 4.873 -2.816 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -3.082 5.891 -3.335 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 1.068 -0.317 -1.907 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.989 -1.441 -2.384 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.515 1.043 -2.435 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 8