REMARK Name = BDB041159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.494 -1.236 -0.179 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.150 -1.632 -0.858 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.822 -1.436 -0.544 0.00 0.00 +0.166 A ATOM 4 C LIG 1 -2.207 -2.407 -1.459 0.00 0.00 +0.192 A ATOM 5 C LIG 1 -3.534 -2.585 -1.801 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -3.563 -3.636 -2.745 0.00 0.00 +0.069 A ATOM 7 C LIG 1 -2.254 -4.029 -2.920 0.00 0.00 +0.198 A ATOM 8 N LIG 1 -4.533 -1.842 -1.282 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 -4.106 -0.927 -0.388 0.00 0.00 +0.169 A ATOM 10 O LIG 1 -1.417 -3.283 -2.145 0.00 0.00 -0.458 OA ATOM 11 N LIG 1 -2.821 -0.687 -0.018 0.00 0.00 -0.209 NA BRANCH 9 12 ATOM 12 C LIG 1 -5.118 -0.061 0.197 0.00 0.00 +0.102 A ATOM 13 C LIG 1 -5.145 1.315 -0.033 0.00 0.00 +0.062 A ATOM 14 N LIG 1 -6.094 2.110 0.530 0.00 0.00 -0.239 NA ATOM 15 C LIG 1 -7.012 1.522 1.305 0.00 0.00 +0.225 A ATOM 16 N LIG 1 -7.081 0.220 1.584 0.00 0.00 -0.201 NA ATOM 17 C LIG 1 -6.125 -0.545 1.020 0.00 0.00 +0.229 A BRANCH 13 18 ATOM 18 C LIG 1 -4.118 2.008 -0.914 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -4.115 1.768 -2.408 0.00 0.00 +0.010 C ATOM 20 C LIG 1 -4.549 3.098 -1.871 0.00 0.00 +0.010 C ENDBRANCH 13 18 BRANCH 17 21 ATOM 21 O LIG 1 -6.120 -1.900 1.306 0.00 0.00 -0.479 OA ATOM 22 C LIG 1 -7.220 -2.325 2.104 0.00 0.00 +0.279 C ENDBRANCH 17 21 ENDBRANCH 9 12 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.169 0.099 0.284 0.00 0.00 +0.138 C BRANCH 23 28 ATOM 24 C LIG 1 3.531 0.866 -0.255 0.00 0.00 +0.131 A ATOM 25 C LIG 1 4.124 0.297 0.882 0.00 0.00 +0.059 A ATOM 26 C LIG 1 3.291 -0.288 1.845 0.00 0.00 +0.015 A ATOM 27 C LIG 1 1.907 -0.346 1.655 0.00 0.00 +0.006 A ATOM 28 C LIG 1 1.323 0.193 0.500 0.00 0.00 -0.027 A ATOM 29 C LIG 1 2.150 0.790 -0.461 0.00 0.00 +0.051 A BRANCH 25 30 ATOM 30 C LIG 1 5.570 0.307 1.117 0.00 0.00 +0.145 A ATOM 31 N LIG 1 6.527 -0.203 0.267 0.00 0.00 -0.333 N ATOM 32 C LIG 1 6.310 -0.895 -0.982 0.00 0.00 +0.150 C ATOM 33 C LIG 1 7.757 0.004 0.833 0.00 0.00 +0.119 A ATOM 34 C LIG 1 7.516 0.616 2.050 0.00 0.00 +0.162 A ATOM 35 N LIG 1 6.147 0.778 2.210 0.00 0.00 -0.223 NA BRANCH 34 36 ATOM 36 C LIG 1 8.505 1.064 3.086 0.00 0.00 +0.436 C ATOM 37 F LIG 1 9.773 0.669 2.780 0.00 0.00 -0.164 F ATOM 38 F LIG 1 8.235 0.560 4.319 0.00 0.00 -0.164 F ATOM 39 F LIG 1 8.545 2.417 3.208 0.00 0.00 -0.164 F ENDBRANCH 34 36 ENDBRANCH 25 30 BRANCH 24 41 ATOM 40 C LIG 1 4.471 2.854 -0.909 0.00 0.00 +0.277 C ATOM 41 O LIG 1 4.281 1.473 -1.232 0.00 0.00 -0.494 OA ENDBRANCH 24 41 ENDBRANCH 23 28 ENDBRANCH 1 23 TORSDOF 9