REMARK Name = BDB045328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.290 -1.541 -1.481 0.00 0.00 +0.053 C ATOM 2 C LIG 1 0.371 -1.049 -0.022 0.00 0.00 +0.223 C ATOM 3 O LIG 1 1.437 -0.630 0.433 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 -0.805 -1.042 0.736 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -2.033 -1.669 0.174 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -1.691 -2.991 -0.592 0.00 0.00 +0.048 C ATOM 7 C LIG 1 -0.460 -2.887 -1.522 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -0.403 -0.504 -2.381 0.00 0.00 +0.021 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -2.879 -3.594 -1.339 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -3.279 -4.913 -1.071 0.00 0.00 +0.145 A ATOM 11 F LIG 1 -2.591 -5.634 -0.168 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -4.387 -5.479 -1.715 0.00 0.00 +0.076 A ATOM 13 CL LIG 1 -4.874 -7.096 -1.366 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -5.112 -4.732 -2.643 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.717 -3.423 -2.934 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.607 -2.858 -2.290 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 5 17 ATOM 17 C LIG 1 -3.155 -1.902 1.194 0.00 0.00 -0.026 A ATOM 18 C LIG 1 -3.100 -2.935 2.147 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -4.150 -3.130 3.050 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.263 -2.293 3.013 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -6.542 -2.532 4.133 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -5.335 -1.252 2.086 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -4.291 -1.059 1.182 0.00 0.00 +0.007 A ENDBRANCH 5 17 BRANCH 1 24 ATOM 24 C LIG 1 1.726 -1.783 -2.027 0.00 0.00 +0.112 C BRANCH 24 27 ATOM 25 N LIG 1 3.476 -0.257 -1.309 0.00 0.00 -0.285 N ATOM 26 H LIG 1 3.381 -0.809 -0.458 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 2.540 -0.514 -2.291 0.00 0.00 +0.218 C ATOM 28 O LIG 1 2.331 0.172 -3.292 0.00 0.00 -0.275 OA BRANCH 25 33 ATOM 29 C LIG 1 6.149 1.898 0.050 0.00 0.00 +0.136 A ATOM 30 C LIG 1 6.235 2.927 -0.901 0.00 0.00 +0.100 A ATOM 31 C LIG 1 5.420 2.865 -2.047 0.00 0.00 +0.020 A ATOM 32 C LIG 1 4.515 1.808 -2.221 0.00 0.00 +0.024 A ATOM 33 C LIG 1 4.391 0.813 -1.241 0.00 0.00 +0.037 A ATOM 34 C LIG 1 5.214 0.866 -0.106 0.00 0.00 +0.069 A BRANCH 29 36 ATOM 35 C LIG 1 8.052 1.128 1.081 0.00 0.00 +0.277 C ATOM 36 O LIG 1 6.875 1.922 1.215 0.00 0.00 -0.494 OA ENDBRANCH 29 36 BRANCH 30 37 ATOM 37 C LIG 1 7.170 4.063 -0.713 0.00 0.00 +0.340 C ATOM 38 O LIG 1 8.184 4.088 -0.045 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 6.755 5.169 -1.366 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 7.423 5.846 -1.129 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 30 37 ENDBRANCH 25 33 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 4 41 ATOM 41 C LIG 1 -0.904 -0.074 1.873 0.00 0.00 +0.101 C BRANCH 41 42 ATOM 42 C LIG 1 0.025 -0.492 3.009 0.00 0.00 +0.011 C ATOM 43 C LIG 1 -0.306 -0.078 4.435 0.00 0.00 +0.006 C ATOM 44 C LIG 1 -0.379 -1.526 4.033 0.00 0.00 +0.006 C ENDBRANCH 41 42 BRANCH 41 45 ATOM 45 C LIG 1 -0.608 1.390 1.486 0.00 0.00 +0.189 C BRANCH 45 46 ATOM 46 S LIG 1 -1.998 2.160 0.675 0.00 0.00 -0.024 S ATOM 47 O LIG 1 -2.215 1.468 -0.586 0.00 0.00 -0.174 OA ATOM 48 O LIG 1 -3.080 2.243 1.644 0.00 0.00 -0.174 OA BRANCH 46 49 ATOM 49 C LIG 1 -1.464 3.866 0.262 0.00 0.00 +0.080 C ATOM 50 C LIG 1 -0.304 3.826 -0.751 0.00 0.00 +0.035 C ATOM 51 C LIG 1 -1.029 4.628 1.522 0.00 0.00 +0.035 C ATOM 52 C LIG 1 -2.662 4.593 -0.371 0.00 0.00 +0.035 C ENDBRANCH 46 49 ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 4 41 TORSDOF 13