REMARK Name = BDB011125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.138 -0.677 -0.773 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -0.477 0.565 0.095 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -1.706 1.312 -0.408 0.00 0.00 +0.109 C ATOM 4 N LIG 1 -2.892 0.464 -0.402 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -4.136 1.086 -0.356 0.00 0.00 +0.249 C ATOM 6 O LIG 1 -4.295 2.303 -0.345 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -2.685 -0.981 -0.537 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -1.457 -1.260 -1.400 0.00 0.00 +0.037 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -5.334 0.244 -0.272 0.00 0.00 +0.073 A ATOM 10 C LIG 1 -6.096 0.024 -1.416 0.00 0.00 +0.154 A ATOM 11 F LIG 1 -5.708 0.533 -2.596 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -7.244 -0.759 -1.332 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -8.195 -1.074 -2.733 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -7.631 -1.311 -0.106 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -6.867 -1.078 1.041 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -5.713 -0.296 0.962 0.00 0.00 +0.016 A ENDBRANCH 5 9 BRANCH 1 17 ATOM 17 C LIG 1 0.411 -1.761 0.165 0.00 0.00 +0.311 C ATOM 18 O LIG 1 -0.272 -2.692 0.581 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 O LIG 1 1.680 -1.629 0.573 0.00 0.00 -0.480 OA ATOM 20 H LIG 1 2.224 -0.863 0.248 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 1 21 ATOM 21 C LIG 1 0.830 -0.417 -1.965 0.00 0.00 +0.073 C BRANCH 21 26 ATOM 22 C LIG 1 3.665 1.446 -0.458 0.00 0.00 +0.142 A ATOM 23 C LIG 1 3.900 2.474 -1.380 0.00 0.00 +0.092 A ATOM 24 C LIG 1 3.096 2.563 -2.519 0.00 0.00 +0.024 A ATOM 25 C LIG 1 2.087 1.630 -2.724 0.00 0.00 +0.025 A ATOM 26 C LIG 1 1.900 0.632 -1.776 0.00 0.00 +0.045 A ATOM 27 N LIG 1 2.673 0.533 -0.668 0.00 0.00 -0.235 NA BRANCH 22 28 ATOM 28 N LIG 1 4.478 1.328 0.692 0.00 0.00 -0.282 N ATOM 29 H LIG 1 4.662 2.226 1.124 0.00 0.00 +0.155 HD BRANCH 28 35 ATOM 30 C LIG 1 5.461 -1.592 4.564 0.00 0.00 +0.065 C ATOM 31 C LIG 1 5.106 -0.998 3.258 0.00 0.00 +0.035 A ATOM 32 N LIG 1 4.659 -1.750 2.208 0.00 0.00 -0.280 N ATOM 33 H LIG 1 4.495 -2.751 2.172 0.00 0.00 +0.189 HD ATOM 34 N LIG 1 4.423 -1.033 1.101 0.00 0.00 -0.158 NA ATOM 35 C LIG 1 4.641 0.230 1.462 0.00 0.00 +0.146 A ATOM 36 C LIG 1 5.112 0.300 2.795 0.00 0.00 +0.068 A ENDBRANCH 28 35 ENDBRANCH 22 28 BRANCH 23 37 ATOM 37 C LIG 1 4.939 3.434 -1.179 0.00 0.00 +0.103 C ATOM 38 N LIG 1 5.764 4.228 -0.989 0.00 0.00 -0.191 NA ENDBRANCH 23 37 ENDBRANCH 21 26 ENDBRANCH 1 21 TORSDOF 8