REMARK Name = BDB041099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.656 -2.230 -1.696 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.078 -2.386 -2.380 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.241 -0.978 -1.885 0.00 0.00 +0.166 A ATOM 4 C LIG 1 -1.097 -0.261 -3.066 0.00 0.00 +0.192 A ATOM 5 C LIG 1 -1.689 0.977 -3.230 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -1.335 1.417 -4.525 0.00 0.00 +0.069 A ATOM 7 C LIG 1 -0.550 0.421 -5.066 0.00 0.00 +0.198 A ATOM 8 N LIG 1 -2.438 1.568 -2.276 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 -2.559 0.821 -1.158 0.00 0.00 +0.163 A ATOM 10 O LIG 1 -0.397 -0.607 -4.185 0.00 0.00 -0.458 OA ATOM 11 N LIG 1 -1.998 -0.393 -0.926 0.00 0.00 -0.209 NA BRANCH 9 12 ATOM 12 C LIG 1 -3.323 1.418 -0.048 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.393 0.760 0.617 0.00 0.00 -0.034 A ATOM 14 C LIG 1 -5.011 1.403 1.711 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -4.618 2.675 2.127 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -3.596 3.334 1.460 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -2.958 2.712 0.388 0.00 0.00 +0.012 A BRANCH 13 18 ATOM 18 C LIG 1 -4.895 -0.616 0.184 0.00 0.00 +0.014 C ATOM 19 C LIG 1 -4.470 -1.691 1.187 0.00 0.00 +0.012 C ATOM 20 C LIG 1 -6.415 -0.649 -0.031 0.00 0.00 +0.012 C ENDBRANCH 13 18 ENDBRANCH 9 12 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.280 -2.564 -0.332 0.00 0.00 +0.138 C BRANCH 21 25 ATOM 22 C LIG 1 3.518 -0.716 0.685 0.00 0.00 +0.066 A ATOM 23 C LIG 1 2.299 -0.114 1.047 0.00 0.00 +0.028 A ATOM 24 C LIG 1 1.077 -0.715 0.730 0.00 0.00 +0.007 A ATOM 25 C LIG 1 1.042 -1.929 0.037 0.00 0.00 -0.030 A ATOM 26 C LIG 1 2.252 -2.518 -0.347 0.00 0.00 +0.007 A ATOM 27 C LIG 1 3.479 -1.919 -0.028 0.00 0.00 +0.028 A BRANCH 22 30 ATOM 28 C LIG 1 6.538 -1.868 0.709 0.00 0.00 +0.066 C ATOM 29 C LIG 1 6.063 -0.494 1.005 0.00 0.00 +0.042 A ATOM 30 N LIG 1 4.740 -0.057 1.037 0.00 0.00 -0.236 N ATOM 31 N LIG 1 4.675 1.227 1.494 0.00 0.00 -0.162 NA ATOM 32 C LIG 1 5.943 1.638 1.651 0.00 0.00 +0.166 A ATOM 33 C LIG 1 6.840 0.593 1.353 0.00 0.00 +0.057 A BRANCH 32 34 ATOM 34 C LIG 1 6.297 3.028 2.107 0.00 0.00 +0.436 C ATOM 35 F LIG 1 5.856 3.986 1.249 0.00 0.00 -0.164 F ATOM 36 F LIG 1 7.646 3.197 2.205 0.00 0.00 -0.164 F ATOM 37 F LIG 1 5.787 3.322 3.332 0.00 0.00 -0.164 F ENDBRANCH 32 34 ENDBRANCH 22 30 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 7