REMARK Name = BDB026082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.729 -0.541 0.267 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.368 0.721 -0.278 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.024 1.045 -0.502 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.000 0.155 -0.144 0.00 0.00 +0.044 A ATOM 5 C LIG 1 0.638 -1.065 0.429 0.00 0.00 +0.135 A ATOM 6 F LIG 1 1.570 -1.971 0.765 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.698 -1.405 0.639 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.115 -3.390 -1.611 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.277 -2.598 -0.996 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.887 -3.167 0.221 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.423 -4.510 0.053 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.128 -2.954 1.471 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.058 -4.010 1.780 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.581 -1.503 1.644 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.071 -0.887 0.410 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.880 -1.111 -0.802 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.396 0.529 -0.395 0.00 0.00 +0.112 A ATOM 18 S LIG 1 3.618 0.265 0.793 0.00 0.00 -0.063 S ATOM 19 C LIG 1 4.789 0.928 -0.266 0.00 0.00 +0.094 A ATOM 20 C LIG 1 4.165 1.398 -1.400 0.00 0.00 +0.132 A ATOM 21 N LIG 1 2.809 1.146 -1.485 0.00 0.00 -0.246 NA BRANCH 19 22 ATOM 22 C LIG 1 6.178 1.080 0.109 0.00 0.00 +0.255 C ATOM 23 N LIG 1 6.910 -0.062 0.459 0.00 0.00 -0.300 N ATOM 24 C LIG 1 6.445 -1.433 0.281 0.00 0.00 +0.132 C ATOM 25 O LIG 1 6.702 2.194 0.104 0.00 0.00 -0.269 OA BRANCH 23 26 ATOM 26 C LIG 1 8.243 0.115 1.024 0.00 0.00 +0.111 C BRANCH 26 27 ATOM 27 C LIG 1 9.301 -0.072 -0.025 0.00 0.00 +0.006 C ATOM 28 C LIG 1 10.636 0.618 0.118 0.00 0.00 +0.005 C ATOM 29 C LIG 1 9.679 1.052 -0.957 0.00 0.00 +0.005 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -2.430 1.629 -0.494 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -3.317 1.264 -0.157 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -2.376 2.898 -1.012 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -1.401 3.476 -1.473 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.711 3.567 -1.043 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -4.506 3.882 0.140 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -5.690 4.510 -0.011 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -6.188 4.879 -1.359 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -7.269 5.432 -1.506 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -5.360 4.560 -2.405 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -5.686 4.832 -3.326 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -4.149 3.930 -2.261 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -3.970 3.533 1.494 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -2.699 3.958 1.680 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.711 4.072 2.498 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.985 2.190 1.691 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 8