REMARK Name = BDB040090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.874 0.831 0.576 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.160 1.526 -0.626 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.143 1.925 -1.513 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.834 1.612 -1.162 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.442 1.891 -1.887 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.464 1.318 -1.020 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.894 0.740 0.120 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.397 0.161 1.065 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.558 0.934 0.019 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.544 0.536 0.903 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.848 1.377 -1.340 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.831 0.855 -0.484 0.00 0.00 +0.027 A ATOM 13 C LIG 1 5.220 0.901 -0.764 0.00 0.00 -0.039 A ATOM 14 C LIG 1 5.586 1.489 -1.987 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.635 2.019 -2.858 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.280 1.966 -2.534 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.316 0.266 0.273 0.00 0.00 +0.013 C ATOM 18 C LIG 1 6.131 0.693 1.780 0.00 0.00 +0.087 C ATOM 19 C LIG 1 7.119 1.848 1.525 0.00 0.00 +0.251 C ATOM 20 F LIG 1 7.980 2.124 2.529 0.00 0.00 -0.206 F ATOM 21 F LIG 1 6.562 3.026 1.161 0.00 0.00 -0.206 F ATOM 22 C LIG 1 7.701 1.013 0.364 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 6.357 -1.254 -0.001 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 7.442 -2.010 0.685 0.00 0.00 +0.134 A ATOM 25 N LIG 1 8.565 -2.514 0.079 0.00 0.00 -0.320 N ATOM 26 C LIG 1 8.935 -2.419 -1.307 0.00 0.00 +0.151 C ATOM 27 C LIG 1 9.284 -3.128 1.057 0.00 0.00 +0.224 A ATOM 28 N LIG 1 8.648 -3.019 2.199 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 7.486 -2.324 1.964 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 -2.452 2.647 -2.796 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -3.763 2.967 -2.954 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.763 3.818 -2.904 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -2.103 1.916 -3.891 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 -4.001 0.426 1.506 0.00 0.00 +0.120 C BRANCH 34 36 ATOM 35 C LIG 1 -6.297 -0.431 1.604 0.00 0.00 +0.074 C ATOM 36 N LIG 1 -5.018 -0.397 0.834 0.00 0.00 -0.293 NA ATOM 37 C LIG 1 -4.523 -1.754 0.551 0.00 0.00 +0.100 C ATOM 38 C LIG 1 -5.555 -2.637 -0.196 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -6.957 -2.436 0.205 0.00 0.00 -0.303 NA ATOM 40 C LIG 1 -7.728 -3.669 0.124 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -7.038 -1.812 1.529 0.00 0.00 +0.103 C BRANCH 35 43 ATOM 42 C LIG 1 -7.651 0.688 -0.311 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -7.179 0.775 1.143 0.00 0.00 +0.001 C ATOM 44 C LIG 1 -8.383 0.996 2.066 0.00 0.00 +0.009 C ENDBRANCH 35 43 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 8