REMARK Name = BDB040014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.063 0.784 0.623 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.246 1.323 1.140 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.487 2.405 1.643 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.288 0.301 0.981 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.623 0.368 1.337 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.429 -0.748 1.075 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.858 -1.891 0.463 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.497 -1.942 0.106 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.724 -0.818 0.381 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.273 -0.569 0.123 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.609 1.356 -0.069 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.322 0.768 0.017 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.206 1.427 0.567 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.397 2.722 1.052 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.650 3.333 0.995 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.737 2.657 0.446 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.862 0.560 -0.697 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.598 -0.233 -2.016 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.839 0.273 -2.585 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.801 1.370 -1.637 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.625 -0.157 0.432 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.547 0.719 0.939 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 8.643 -0.729 -0.286 0.00 0.00 +0.151 C ATOM 24 N LIG 1 7.569 -1.682 -0.225 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.253 -1.464 0.093 0.00 0.00 +0.168 A ATOM 26 N LIG 1 5.620 -2.624 0.062 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 6.518 -3.596 -0.299 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 7.682 -3.017 -0.470 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -1.895 -3.155 -0.551 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -2.772 -4.176 -0.740 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.375 -2.869 -1.777 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.865 -3.671 0.175 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.901 -0.732 1.434 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -6.749 -0.843 0.243 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 -6.846 0.454 -0.478 0.00 0.00 +0.095 C ATOM 36 C LIG 1 -8.352 0.162 -0.656 0.00 0.00 +0.083 C ATOM 37 C LIG 1 -8.184 -0.711 0.606 0.00 0.00 +0.095 C BRANCH 36 38 ATOM 38 C LIG 1 -9.268 1.341 -0.519 0.00 0.00 +0.347 C ATOM 39 F LIG 1 -9.162 2.113 -1.630 0.00 0.00 -0.209 F ATOM 40 F LIG 1 -10.550 0.899 -0.470 0.00 0.00 -0.209 F ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8