REMARK Name = BDB005974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.911 1.970 1.010 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -4.352 2.157 -0.260 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -3.157 1.529 -0.618 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -2.511 0.666 0.278 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -1.255 -0.077 -0.129 0.00 0.00 +0.137 C ATOM 6 N LIG 1 -0.394 -0.447 1.005 0.00 0.00 -0.287 N ATOM 7 C LIG 1 -0.892 -0.632 2.288 0.00 0.00 +0.221 C ATOM 8 C LIG 1 -2.382 -0.452 2.513 0.00 0.00 +0.131 C ATOM 9 O LIG 1 -0.182 -0.976 3.236 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -3.060 0.477 1.549 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -4.261 1.118 1.906 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -1.553 -1.261 -1.048 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -1.963 -2.509 -0.548 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.235 -3.572 -1.414 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.114 -3.397 -2.789 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.454 -4.704 -3.855 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.723 -2.166 -3.307 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.444 -1.105 -2.441 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 1.033 -0.686 0.715 0.00 0.00 +0.077 C ATOM 20 C LIG 1 1.950 0.357 1.379 0.00 0.00 +0.023 C ATOM 21 C LIG 1 3.378 -0.153 1.609 0.00 0.00 +0.008 C ATOM 22 C LIG 1 3.827 -1.121 0.494 0.00 0.00 +0.025 C ATOM 23 C LIG 1 2.918 -2.377 0.520 0.00 0.00 +0.008 C ATOM 24 C LIG 1 1.494 -2.116 1.024 0.00 0.00 +0.023 C BRANCH 22 25 ATOM 25 C LIG 1 5.353 -1.484 0.566 0.00 0.00 +0.091 C ATOM 26 C LIG 1 5.740 -2.493 -0.529 0.00 0.00 +0.047 C BRANCH 25 27 ATOM 27 C LIG 1 6.302 -0.283 0.440 0.00 0.00 -0.013 A ATOM 28 C LIG 1 6.041 0.780 -0.442 0.00 0.00 +0.044 A ATOM 29 C LIG 1 6.936 1.841 -0.560 0.00 0.00 +0.124 A ATOM 30 F LIG 1 6.655 2.843 -1.402 0.00 0.00 -0.205 F ATOM 31 C LIG 1 8.114 1.875 0.173 0.00 0.00 +0.038 A ATOM 32 C LIG 1 8.408 0.822 1.034 0.00 0.00 +0.003 A ATOM 33 C LIG 1 7.514 -0.247 1.159 0.00 0.00 +0.006 A ENDBRANCH 25 27 BRANCH 25 34 ATOM 34 O LIG 1 5.579 -2.140 1.822 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 5.511 -1.464 2.518 0.00 0.00 +0.211 HD ENDBRANCH 25 34 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 37 ATOM 36 C LIG 1 -6.629 2.527 2.568 0.00 0.00 +0.277 C ATOM 37 O LIG 1 -6.080 2.635 1.260 0.00 0.00 -0.491 OA ENDBRANCH 1 37 BRANCH 2 38 ATOM 38 O LIG 1 -4.940 3.034 -1.135 0.00 0.00 -0.486 OA BRANCH 38 39 ATOM 39 C LIG 1 -5.525 2.376 -2.271 0.00 0.00 +0.167 C ATOM 40 C LIG 1 -5.078 3.139 -3.514 0.00 0.00 +0.051 C ATOM 41 C LIG 1 -7.041 2.418 -2.130 0.00 0.00 +0.051 C ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 8