REMARK Name = BDB004528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.971 -0.807 2.086 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.253 -0.008 0.980 0.00 0.00 +0.071 C ATOM 3 C LIG 1 -1.404 0.429 0.049 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -0.954 0.886 -1.331 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -1.415 2.183 -1.566 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -1.167 2.879 -2.732 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.405 2.235 -3.703 0.00 0.00 +0.043 A ATOM 8 C LIG 1 0.094 0.941 -3.488 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -0.052 3.043 -5.180 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -2.101 2.654 -0.464 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.499 3.577 -0.364 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -0.170 0.264 -2.291 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.115 1.726 0.566 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.598 1.940 1.666 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.386 -0.799 0.123 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -1.963 -2.048 -0.720 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -2.715 -2.148 -2.046 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -4.216 -2.329 -1.818 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -4.715 -1.640 -0.548 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -3.859 -0.425 -0.201 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -2.300 -1.196 1.554 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -2.437 -2.204 1.685 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 0.730 1.050 1.463 0.00 0.00 +0.022 A ATOM 24 C LIG 1 2.012 1.160 0.909 0.00 0.00 +0.219 A ATOM 25 N LIG 1 2.945 2.031 1.337 0.00 0.00 -0.220 NA ATOM 26 C LIG 1 2.601 2.880 2.331 0.00 0.00 +0.134 A ATOM 27 C LIG 1 1.361 2.874 2.937 0.00 0.00 +0.060 A ATOM 28 CL LIG 1 0.992 3.968 4.205 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 0.421 1.944 2.503 0.00 0.00 +0.030 A BRANCH 24 30 ATOM 30 O LIG 1 2.379 0.256 -0.061 0.00 0.00 -0.459 OA BRANCH 30 31 ATOM 31 C LIG 1 3.628 0.464 -0.743 0.00 0.00 +0.202 C ATOM 32 C LIG 1 3.634 1.766 -1.560 0.00 0.00 +0.068 C ATOM 33 C LIG 1 3.718 -0.710 -1.737 0.00 0.00 +0.068 C BRANCH 31 34 ATOM 34 C LIG 1 4.891 0.339 0.143 0.00 0.00 +0.349 C ATOM 35 O LIG 1 5.980 0.831 -0.117 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 4.708 -0.473 1.219 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 3.771 -0.737 1.298 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 2 23 BRANCH 1 41 ATOM 38 C LIG 1 1.789 -2.874 3.712 0.00 0.00 +0.128 C ATOM 39 N LIG 1 0.983 -1.791 3.203 0.00 0.00 -0.317 N ATOM 40 H LIG 1 1.010 -0.917 3.716 0.00 0.00 +0.148 HD ATOM 41 C LIG 1 -0.150 -2.059 2.458 0.00 0.00 +0.230 C ATOM 42 O LIG 1 -0.464 -3.190 2.093 0.00 0.00 -0.274 OA ENDBRANCH 1 41 TORSDOF 6