REMARK Name = BDB020128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.039 0.681 -0.303 0.00 0.00 +0.001 A ATOM 2 C LIG 1 0.278 0.456 -0.748 0.00 0.00 +0.023 A ATOM 3 C LIG 1 1.014 -0.656 -0.319 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.426 -1.582 0.549 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -0.881 -1.391 1.016 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.592 -0.254 0.591 0.00 0.00 +0.015 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -1.679 4.077 -1.453 0.00 0.00 +0.215 A ATOM 8 N LIG 1 -1.040 2.964 -1.032 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 -1.793 1.865 -0.767 0.00 0.00 +0.075 A ATOM 10 C LIG 1 -3.179 1.867 -0.934 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -3.811 3.028 -1.374 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.048 4.157 -1.638 0.00 0.00 +0.067 A BRANCH 7 14 ATOM 13 C LIG 1 0.433 5.084 -1.473 0.00 0.00 +0.279 C ATOM 14 O LIG 1 -0.960 5.223 -1.731 0.00 0.00 -0.480 OA ENDBRANCH 7 14 ENDBRANCH 1 9 BRANCH 3 15 ATOM 15 C LIG 1 2.410 -0.906 -0.778 0.00 0.00 +0.244 C ATOM 16 N LIG 1 3.127 0.191 -1.203 0.00 0.00 -0.306 N ATOM 17 H LIG 1 2.798 1.118 -0.966 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 2.882 -2.037 -0.731 0.00 0.00 -0.270 OA BRANCH 16 19 ATOM 19 C LIG 1 4.534 0.082 -1.527 0.00 0.00 +0.160 C BRANCH 19 20 ATOM 20 C LIG 1 5.397 0.301 -0.306 0.00 0.00 +0.060 A ATOM 21 N LIG 1 5.690 1.585 0.023 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 6.431 1.785 1.141 0.00 0.00 +0.148 A ATOM 23 CL LIG 1 6.739 3.452 1.442 0.00 0.00 -0.060 Cl ATOM 24 C LIG 1 6.893 0.765 1.964 0.00 0.00 +0.078 A ATOM 25 CL LIG 1 7.831 1.039 3.382 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 6.569 -0.543 1.616 0.00 0.00 +0.025 A ATOM 27 C LIG 1 5.809 -0.780 0.471 0.00 0.00 +0.026 A ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 3 15 BRANCH 5 28 ATOM 28 C LIG 1 -1.515 -2.393 1.958 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 N LIG 1 -2.656 -3.043 1.349 0.00 0.00 -0.313 N ATOM 30 C LIG 1 -3.998 -2.678 1.522 0.00 0.00 +0.204 A ATOM 31 N LIG 1 -4.517 -1.775 2.275 0.00 0.00 -0.268 NA ATOM 32 H LIG 1 -3.790 -1.312 2.816 0.00 0.00 +0.190 HD ATOM 33 N LIG 1 -4.696 -3.525 0.658 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -6.119 -3.434 0.443 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -3.811 -4.331 -0.038 0.00 0.00 +0.106 A ATOM 36 C LIG 1 -2.572 -4.043 0.383 0.00 0.00 +0.107 A ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 7