REMARK Name = BDB004470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.509 -1.425 -0.669 0.00 0.00 -0.042 A ATOM 2 C LIG 1 -2.513 -0.434 -0.507 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -1.188 -0.721 -0.822 0.00 0.00 +0.020 A ATOM 4 C LIG 1 0.047 0.155 -0.731 0.00 0.00 +0.192 C ATOM 5 N LIG 1 1.111 -0.770 -1.156 0.00 0.00 -0.257 N ATOM 6 C LIG 1 0.586 -1.997 -1.551 0.00 0.00 +0.250 C ATOM 7 O LIG 1 1.161 -2.923 -2.093 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.848 -1.982 -1.280 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -1.778 -2.983 -1.464 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -3.112 -2.696 -1.153 0.00 0.00 +0.005 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -0.116 1.398 -1.619 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.262 2.682 -1.063 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.423 3.808 -1.877 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.453 3.665 -3.261 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -0.651 5.050 -4.260 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -0.328 2.405 -3.838 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.167 1.280 -3.025 0.00 0.00 +0.010 A ENDBRANCH 4 11 BRANCH 1 19 ATOM 18 C LIG 1 -5.461 0.085 -1.185 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -4.973 -1.096 -0.318 0.00 0.00 -0.013 C ATOM 20 C LIG 1 -5.074 -0.708 1.173 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -5.952 -2.269 -0.552 0.00 0.00 +0.015 C ENDBRANCH 1 19 BRANCH 5 22 ATOM 22 C LIG 1 2.414 -0.342 -1.659 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 3.588 -0.690 -0.764 0.00 0.00 -0.030 A ATOM 24 C LIG 1 4.497 0.314 -0.384 0.00 0.00 +0.007 A ATOM 25 C LIG 1 5.592 0.018 0.433 0.00 0.00 +0.033 A ATOM 26 C LIG 1 5.795 -1.297 0.866 0.00 0.00 +0.126 A ATOM 27 C LIG 1 4.914 -2.313 0.482 0.00 0.00 +0.033 A ATOM 28 C LIG 1 3.821 -2.006 -0.334 0.00 0.00 +0.007 A BRANCH 26 29 ATOM 29 N LIG 1 6.945 -1.613 1.722 0.00 0.00 +0.056 N ATOM 30 O LIG 1 7.692 -0.679 2.049 0.00 0.00 -0.126 OA ATOM 31 O LIG 1 7.101 -2.792 2.069 0.00 0.00 -0.126 OA ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 5 22 BRANCH 4 32 ATOM 32 O LIG 1 0.092 0.470 0.666 0.00 0.00 -0.347 OA BRANCH 32 33 ATOM 33 C LIG 1 1.363 0.632 1.266 0.00 0.00 +0.172 C BRANCH 33 34 ATOM 34 C LIG 1 1.168 1.169 2.671 0.00 0.00 +0.017 C ATOM 35 C LIG 1 1.081 2.675 2.854 0.00 0.00 +0.012 C ATOM 36 C LIG 1 2.322 1.943 3.283 0.00 0.00 +0.012 C BRANCH 34 37 ATOM 37 C LIG 1 0.359 0.240 3.555 0.00 0.00 +0.165 C BRANCH 37 38 ATOM 38 O LIG 1 0.320 0.684 4.906 0.00 0.00 -0.394 OA ATOM 39 H LIG 1 -0.252 1.468 4.926 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 10