REMARK Name = BDB010668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.390 -0.866 -1.618 0.00 0.00 +0.101 A ATOM 2 C LIG 1 0.232 -1.196 -0.926 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -0.428 -2.373 -1.248 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -1.515 -2.577 -0.456 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -1.565 -1.538 0.343 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -0.035 -3.225 -2.209 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 1.080 -2.817 -2.833 0.00 0.00 +0.202 A ATOM 8 N LIG 1 -0.534 -0.654 0.083 0.00 0.00 -0.308 N ATOM 9 N LIG 1 1.803 -1.708 -2.590 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -2.447 -1.319 1.355 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -3.899 -1.471 1.067 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.411 -2.847 1.510 0.00 0.00 +0.139 C ATOM 13 C LIG 1 -5.833 -2.875 0.965 0.00 0.00 +0.033 C ATOM 14 C LIG 1 -5.797 -2.014 -0.303 0.00 0.00 +0.004 C ATOM 15 O LIG 1 -4.378 -3.015 2.929 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 -3.291 -2.286 3.531 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -4.405 -1.370 -0.364 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -2.081 -2.082 2.596 0.00 0.00 +0.136 C ENDBRANCH 5 10 BRANCH 1 21 ATOM 19 C LIG 1 3.985 1.409 -0.103 0.00 0.00 +0.123 A ATOM 20 C LIG 1 3.191 0.287 -0.350 0.00 0.00 +0.055 A ATOM 21 C LIG 1 2.224 0.300 -1.372 0.00 0.00 +0.007 A ATOM 22 C LIG 1 2.098 1.448 -2.167 0.00 0.00 +0.030 A ATOM 23 C LIG 1 2.879 2.571 -1.905 0.00 0.00 +0.045 A ATOM 24 CL LIG 1 2.674 3.990 -2.856 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 3.811 2.559 -0.872 0.00 0.00 +0.065 A BRANCH 19 26 ATOM 26 O LIG 1 4.933 1.507 0.876 0.00 0.00 -0.490 OA BRANCH 26 27 ATOM 27 C LIG 1 5.486 0.277 1.358 0.00 0.00 +0.257 C BRANCH 27 28 ATOM 28 C LIG 1 6.721 0.588 2.210 0.00 0.00 +0.200 C BRANCH 28 30 ATOM 29 C LIG 1 8.459 0.324 0.593 0.00 0.00 +0.194 C ATOM 30 O LIG 1 7.782 1.206 1.476 0.00 0.00 -0.380 OA ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 19 26 ENDBRANCH 1 21 BRANCH 7 31 ATOM 31 C LIG 1 1.565 -3.718 -3.902 0.00 0.00 +0.220 A ATOM 32 N LIG 1 0.873 -4.834 -4.186 0.00 0.00 -0.269 N ATOM 33 H LIG 1 0.026 -5.155 -3.745 0.00 0.00 +0.174 HD ATOM 34 C LIG 1 1.525 -5.457 -5.175 0.00 0.00 +0.440 A ATOM 35 O LIG 1 1.199 -6.509 -5.699 0.00 0.00 -0.221 OA ATOM 36 O LIG 1 2.631 -4.711 -5.502 0.00 0.00 -0.295 OA ATOM 37 N LIG 1 2.620 -3.570 -4.636 0.00 0.00 -0.051 NA ENDBRANCH 7 31 BRANCH 8 38 ATOM 38 C LIG 1 -0.306 0.600 0.782 0.00 0.00 +0.128 C BRANCH 38 39 ATOM 39 C LIG 1 -0.792 1.845 0.013 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -0.181 3.132 0.606 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -1.118 3.814 1.597 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.448 4.232 0.944 0.00 0.00 -0.014 C ATOM 43 C LIG 1 -2.422 5.699 0.513 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -2.824 3.337 -0.249 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -2.331 1.909 -0.045 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 8 38 TORSDOF 9