REMARK Name = BDB030732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.281 0.962 -0.562 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.577 -0.275 0.064 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -1.558 -1.224 0.186 0.00 0.00 +0.065 A ATOM 4 C LIG 1 -0.279 -0.958 -0.301 0.00 0.00 +0.151 A ATOM 5 F LIG 1 0.641 -1.921 -0.148 0.00 0.00 -0.203 F ATOM 6 C LIG 1 0.018 0.255 -0.924 0.00 0.00 +0.104 A ATOM 7 C LIG 1 -0.998 1.220 -1.053 0.00 0.00 +0.056 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -3.904 -0.507 0.510 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -4.699 -1.262 -0.484 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -4.549 -2.811 -0.375 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -5.732 -3.464 -1.108 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -4.305 -3.311 0.994 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -4.610 -4.709 1.242 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -4.693 -2.387 2.070 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -6.210 -2.265 2.281 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -4.024 -0.988 1.910 0.00 0.00 +0.123 C ENDBRANCH 2 8 BRANCH 6 17 ATOM 17 N LIG 1 1.315 0.535 -1.426 0.00 0.00 -0.216 N ATOM 18 N LIG 1 1.595 1.712 -2.035 0.00 0.00 -0.060 NA ATOM 19 N LIG 1 2.867 1.711 -2.406 0.00 0.00 -0.124 NA ATOM 20 C LIG 1 3.428 0.520 -2.031 0.00 0.00 +0.167 A ATOM 21 C LIG 1 2.455 -0.239 -1.409 0.00 0.00 +0.149 A BRANCH 20 22 ATOM 22 C LIG 1 4.830 0.203 -2.292 0.00 0.00 +0.266 C ATOM 23 N LIG 1 5.266 -1.018 -1.802 0.00 0.00 -0.310 N ATOM 24 H LIG 1 4.638 -1.594 -1.263 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 5.581 0.965 -2.893 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 6.645 -1.442 -1.939 0.00 0.00 +0.106 C BRANCH 26 27 ATOM 27 C LIG 1 7.583 -0.772 -0.931 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 7.276 -1.196 0.507 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 N LIG 1 8.095 -0.637 1.579 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 7.928 0.804 1.823 0.00 0.00 +0.112 C ATOM 31 C LIG 1 8.938 1.718 1.108 0.00 0.00 +0.175 C ATOM 32 O LIG 1 10.285 1.291 1.341 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 10.463 -0.048 0.870 0.00 0.00 +0.175 C ATOM 34 C LIG 1 9.512 -1.025 1.580 0.00 0.00 +0.112 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 20 22 ENDBRANCH 6 17 BRANCH 1 36 ATOM 35 C LIG 1 -3.380 3.144 -1.147 0.00 0.00 +0.251 C ATOM 36 N LIG 1 -3.354 1.877 -0.618 0.00 0.00 -0.280 N ATOM 37 H LIG 1 -4.181 1.512 -0.147 0.00 0.00 +0.155 HD ATOM 38 O LIG 1 -2.460 3.706 -1.729 0.00 0.00 -0.270 OA BRANCH 35 43 ATOM 39 C LIG 1 -7.755 4.567 1.107 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -6.788 4.553 -0.044 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -5.569 3.845 0.020 0.00 0.00 +0.060 A ATOM 42 CL LIG 1 -5.169 3.005 1.490 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -4.676 3.859 -1.060 0.00 0.00 +0.074 A ATOM 44 C LIG 1 -5.023 4.630 -2.160 0.00 0.00 +0.127 A ATOM 45 N LIG 1 -6.172 5.334 -2.259 0.00 0.00 -0.242 NA ATOM 46 C LIG 1 -7.016 5.285 -1.208 0.00 0.00 +0.134 A ATOM 47 CL LIG 1 -8.416 6.252 -1.461 0.00 0.00 -0.062 Cl ENDBRANCH 35 43 ENDBRANCH 1 36 TORSDOF 9