REMARK Name = BDB004586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.125 -1.357 -0.076 0.00 0.00 -0.029 A ATOM 2 C LIG 1 1.240 -0.513 0.080 0.00 0.00 +0.028 A ATOM 3 C LIG 1 2.311 -0.545 -0.825 0.00 0.00 +0.034 A ATOM 4 C LIG 1 2.264 -1.442 -1.893 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.169 -2.295 -2.054 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.110 -2.258 -1.149 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.389 0.332 -0.579 0.00 0.00 -0.281 N ATOM 8 H LIG 1 3.300 0.919 0.241 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 4.500 0.538 -1.375 0.00 0.00 +0.248 C ATOM 10 O LIG 1 4.715 0.067 -2.485 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 5.507 1.475 -0.804 0.00 0.00 +0.038 A ATOM 12 C LIG 1 6.170 2.358 -1.667 0.00 0.00 +0.025 A ATOM 13 C LIG 1 7.128 3.257 -1.171 0.00 0.00 +0.056 A ATOM 14 C LIG 1 7.432 3.235 0.201 0.00 0.00 +0.012 A ATOM 15 C LIG 1 6.789 2.339 1.058 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.828 1.458 0.559 0.00 0.00 +0.013 A BRANCH 13 17 ATOM 17 C LIG 1 7.846 4.200 -2.106 0.00 0.00 +0.417 C ATOM 18 F LIG 1 8.903 3.611 -2.731 0.00 0.00 -0.166 F ATOM 19 F LIG 1 8.350 5.296 -1.470 0.00 0.00 -0.166 F ATOM 20 F LIG 1 7.042 4.683 -3.094 0.00 0.00 -0.166 F ENDBRANCH 13 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 21 ATOM 21 C LIG 1 -1.007 -1.320 0.928 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 N LIG 1 -2.290 -1.296 0.233 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -2.318 -0.546 -0.453 0.00 0.00 +0.148 HD BRANCH 22 27 ATOM 24 C LIG 1 -7.097 -1.120 0.828 0.00 0.00 +0.063 A ATOM 25 C LIG 1 -5.800 -1.109 1.383 0.00 0.00 +0.088 A ATOM 26 C LIG 1 -4.711 -1.220 0.495 0.00 0.00 +0.041 A ATOM 27 C LIG 1 -3.423 -1.201 1.069 0.00 0.00 +0.130 A ATOM 28 N LIG 1 -3.230 -1.113 2.394 0.00 0.00 -0.220 NA ATOM 29 C LIG 1 -4.321 -1.015 3.150 0.00 0.00 +0.223 A ATOM 30 C LIG 1 -4.938 -1.359 -0.897 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -6.222 -1.370 -1.421 0.00 0.00 +0.002 A ATOM 32 N LIG 1 -5.585 -1.000 2.713 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 -7.300 -1.245 -0.560 0.00 0.00 +0.015 A BRANCH 24 37 ATOM 34 N LIG 1 -8.220 -0.934 3.008 0.00 0.00 -0.325 N ATOM 35 H LIG 1 -7.306 -0.938 3.451 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -9.054 -0.855 3.572 0.00 0.00 +0.145 HD ATOM 37 C LIG 1 -8.343 -1.010 1.652 0.00 0.00 +0.244 C ATOM 38 O LIG 1 -9.458 -0.995 1.139 0.00 0.00 -0.270 OA ENDBRANCH 24 37 ENDBRANCH 22 27 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7