REMARK Name = BDB040008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.921 -1.361 -0.294 0.00 0.00 -0.032 A ATOM 2 C LIG 1 4.110 -2.091 0.906 0.00 0.00 +0.017 A ATOM 3 C LIG 1 3.030 -2.464 1.728 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.756 -2.088 1.313 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.431 -2.327 1.962 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.517 -1.702 1.048 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.139 -1.120 -0.043 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.287 -0.495 -0.997 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.574 -1.376 0.134 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.624 -1.004 -0.686 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.919 -1.716 1.286 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.830 -1.165 0.369 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.233 -1.160 0.567 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.692 -1.728 1.768 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.814 -2.288 2.695 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.441 -2.286 2.452 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.242 -0.489 -0.535 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -4.999 -0.958 -2.001 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -6.182 -1.790 -1.975 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.619 -1.175 -0.742 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -5.300 1.021 -0.266 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -5.685 1.171 1.043 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -6.179 1.877 -1.119 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -6.724 3.070 -0.710 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -6.576 3.719 0.566 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -7.439 3.547 -1.764 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -7.337 2.716 -2.772 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -6.542 1.673 -2.370 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 3.235 -3.226 3.008 0.00 0.00 +0.418 C ATOM 30 F LIG 1 2.530 -4.392 3.029 0.00 0.00 -0.166 F ATOM 31 F LIG 1 4.529 -3.566 3.253 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.814 -2.525 4.097 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 5.112 -0.985 -1.155 0.00 0.00 +0.119 C BRANCH 33 36 ATOM 34 C LIG 1 6.001 1.984 -1.359 0.00 0.00 +0.133 C ATOM 35 C LIG 1 5.707 1.151 -0.106 0.00 0.00 +0.116 C ATOM 36 N LIG 1 6.131 -0.230 -0.408 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 7.344 -0.032 -1.216 0.00 0.00 +0.087 C ATOM 38 C LIG 1 7.102 1.203 -2.076 0.00 0.00 +0.048 C BRANCH 34 40 ATOM 39 C LIG 1 6.404 4.207 -2.081 0.00 0.00 +0.194 C ATOM 40 O LIG 1 6.425 3.294 -0.991 0.00 0.00 -0.378 OA ENDBRANCH 34 40 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 8