REMARK Name = BDB011219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.054 0.910 -0.171 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.084 0.153 -0.834 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -1.127 0.549 -0.347 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.552 0.183 -0.564 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -3.194 1.194 0.333 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.248 1.968 1.053 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -2.426 2.833 1.895 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.965 1.544 0.567 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.399 1.782 0.704 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.591 1.194 0.619 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.585 1.020 -0.370 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -5.309 1.005 -1.848 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.937 0.919 0.020 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.315 1.039 1.355 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.343 1.268 2.317 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.801 1.426 3.969 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.999 1.350 1.957 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.854 -1.257 -0.176 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.699 -1.716 1.145 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.970 -3.045 1.478 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.395 -3.932 0.494 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.728 -5.569 0.901 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.549 -3.502 -0.821 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.279 -2.172 -1.155 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.197 1.631 -1.255 0.00 0.00 +0.129 A ATOM 26 C LIG 1 2.501 0.801 -0.360 0.00 0.00 +0.041 A ATOM 27 C LIG 1 3.223 -0.113 0.416 0.00 0.00 +0.026 A ATOM 28 C LIG 1 4.610 -0.213 0.271 0.00 0.00 +0.038 A ATOM 29 C LIG 1 5.288 0.576 -0.665 0.00 0.00 +0.016 A ATOM 30 C LIG 1 4.579 1.503 -1.427 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 5.337 -1.229 1.062 0.00 0.00 +0.246 C ATOM 32 N LIG 1 6.431 -0.833 1.829 0.00 0.00 -0.304 N ATOM 33 C LIG 1 6.682 0.533 2.266 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.205 -1.866 2.495 0.00 0.00 +0.132 C ATOM 35 O LIG 1 4.942 -2.390 0.983 0.00 0.00 -0.270 OA ENDBRANCH 28 31 BRANCH 25 37 ATOM 36 C LIG 1 2.670 3.849 -1.565 0.00 0.00 +0.277 C ATOM 37 O LIG 1 2.510 2.516 -2.050 0.00 0.00 -0.494 OA ENDBRANCH 25 37 ENDBRANCH 1 26 BRANCH 2 38 ATOM 38 C LIG 1 0.262 -0.890 -1.844 0.00 0.00 +0.081 C ATOM 39 C LIG 1 0.788 -2.196 -1.253 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.066 -0.453 -3.068 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6