REMARK Name = BDB026319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.958 -0.820 -0.570 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.499 0.504 -0.366 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.824 0.850 -0.648 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.716 -0.116 -1.144 0.00 0.00 +0.044 A ATOM 5 C LIG 1 1.250 -1.421 -1.340 0.00 0.00 +0.135 A ATOM 6 F LIG 1 2.064 -2.371 -1.827 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.069 -1.776 -1.063 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.397 -2.344 -2.091 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.625 -1.511 -1.058 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.922 -1.822 0.359 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.291 -2.193 0.665 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.888 -2.607 1.054 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.851 -4.087 0.644 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.463 -1.966 0.940 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.307 -1.109 -0.261 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.106 -1.548 -1.416 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.113 0.211 -1.431 0.00 0.00 +0.111 A ATOM 18 S LIG 1 3.506 1.560 -2.429 0.00 0.00 -0.075 S ATOM 19 C LIG 1 5.169 1.202 -2.250 0.00 0.00 +0.071 A ATOM 20 C LIG 1 5.334 0.085 -1.453 0.00 0.00 +0.063 A ATOM 21 N LIG 1 4.149 -0.476 -0.993 0.00 0.00 -0.243 NA BRANCH 20 22 ATOM 22 C LIG 1 6.638 -0.545 -1.056 0.00 0.00 +0.140 C BRANCH 22 23 ATOM 23 N LIG 1 7.376 0.322 -0.119 0.00 0.00 -0.292 NA ATOM 24 C LIG 1 6.639 0.477 1.160 0.00 0.00 +0.113 C ATOM 25 C LIG 1 7.577 0.829 2.324 0.00 0.00 +0.175 C ATOM 26 O LIG 1 8.531 -0.207 2.600 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.865 -0.986 1.444 0.00 0.00 +0.175 C ATOM 28 C LIG 1 8.738 -0.196 0.132 0.00 0.00 +0.113 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.473 1.402 0.116 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.377 0.942 0.235 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.334 2.731 0.416 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.315 3.406 0.372 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.610 3.339 0.891 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.785 3.532 0.048 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.891 4.089 0.581 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -4.920 4.505 2.005 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -5.925 4.999 2.500 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -3.759 4.304 2.708 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -3.771 4.603 3.677 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -2.627 3.741 2.173 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -3.713 3.147 -1.397 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -4.798 3.574 -2.098 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.627 3.662 -2.022 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.671 1.800 -1.556 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7