REMARK Name = BDB011411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.489 0.836 -0.289 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.639 -0.233 0.011 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.560 0.044 -0.576 0.00 0.00 +0.059 A ATOM 4 C LIG 1 -1.893 -0.602 -0.652 0.00 0.00 +0.177 C ATOM 5 N LIG 1 -2.576 0.354 -1.583 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.748 1.457 -1.928 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.976 2.429 -2.625 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.490 1.206 -1.277 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.789 1.728 -1.108 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.891 0.116 -2.091 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.570 1.075 -2.860 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -5.860 0.831 -3.347 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -6.659 2.042 -4.277 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.490 -0.377 -3.077 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -7.725 -0.630 -3.533 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.843 -1.344 -2.324 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.553 -1.100 -1.837 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.560 -0.724 0.715 0.00 0.00 +0.068 A ATOM 19 N LIG 1 -2.711 -1.984 1.210 0.00 0.00 -0.256 NA ATOM 20 C LIG 1 -3.291 -2.112 2.430 0.00 0.00 +0.131 A ATOM 21 C LIG 1 -3.727 -1.043 3.194 0.00 0.00 +0.059 A ATOM 22 CL LIG 1 -4.447 -1.290 4.731 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 -3.565 0.238 2.685 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -2.974 0.404 1.432 0.00 0.00 +0.027 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 5.411 1.349 1.030 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.250 0.727 -0.143 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 3.977 0.569 -0.559 0.00 0.00 +0.230 A ATOM 28 C LIG 1 2.869 0.984 0.164 0.00 0.00 +0.078 A ATOM 29 C LIG 1 3.170 1.628 1.347 0.00 0.00 +0.131 A ATOM 30 N LIG 1 4.422 1.815 1.811 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 6.864 2.200 2.649 0.00 0.00 +0.280 C ATOM 32 O LIG 1 6.723 1.489 1.427 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.746 -0.069 -1.766 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.937 -0.406 -2.469 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 0.906 -1.437 0.801 0.00 0.00 +0.081 C ATOM 36 C LIG 1 2.103 -2.253 0.315 0.00 0.00 +0.030 C ATOM 37 C LIG 1 0.983 -1.144 2.298 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6