REMARK Name = BDB040311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.173 1.787 -1.463 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.196 2.897 -0.583 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.125 3.182 0.287 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.028 2.327 0.249 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.243 2.366 1.035 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.976 1.202 0.557 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.267 0.529 -0.443 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.556 -0.446 -1.111 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.004 1.243 -0.620 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.046 0.952 -1.481 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.246 0.840 1.084 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.879 -0.361 0.723 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.146 -0.757 1.218 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -4.773 0.140 2.099 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -4.166 1.333 2.486 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.910 1.675 1.989 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -4.835 -2.150 0.754 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -5.741 -2.906 1.791 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -4.507 -3.727 2.208 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -3.809 -3.241 3.259 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -4.734 -5.035 2.466 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -3.914 -3.421 0.819 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -5.481 -1.979 -0.636 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -6.600 -0.995 -0.622 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -6.588 0.236 -1.225 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -5.535 0.828 -2.004 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -7.789 0.809 -0.938 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -8.505 -0.013 -0.210 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -7.760 -1.151 -0.014 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 2.156 4.359 1.224 0.00 0.00 +0.418 C ATOM 31 F LIG 1 1.112 5.207 1.017 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.072 3.980 2.528 0.00 0.00 -0.166 F ATOM 33 F LIG 1 3.283 5.114 1.121 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 4.348 1.510 -2.382 0.00 0.00 +0.119 C BRANCH 34 37 ATOM 35 C LIG 1 6.057 -1.465 -0.667 0.00 0.00 +0.132 C ATOM 36 C LIG 1 5.131 -0.714 -1.656 0.00 0.00 +0.116 C ATOM 37 N LIG 1 5.439 0.713 -1.822 0.00 0.00 -0.296 NA ATOM 38 C LIG 1 6.130 1.292 -0.681 0.00 0.00 +0.085 C ATOM 39 C LIG 1 7.492 0.614 -0.491 0.00 0.00 +0.018 C ATOM 40 C LIG 1 7.473 -0.896 -0.749 0.00 0.00 +0.034 C BRANCH 35 42 ATOM 41 C LIG 1 6.503 -3.702 0.037 0.00 0.00 +0.194 C ATOM 42 O LIG 1 6.029 -2.857 -1.002 0.00 0.00 -0.379 OA ENDBRANCH 35 42 ENDBRANCH 34 37 ENDBRANCH 1 34 TORSDOF 8