REMARK Name = BDB006291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.004 -0.306 -0.017 0.00 0.00 -0.229 N ATOM 2 C LIG 1 1.077 0.197 0.930 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.161 -0.090 0.389 0.00 0.00 +0.032 A ATOM 4 C LIG 1 -1.625 -0.030 0.631 0.00 0.00 +0.149 C ATOM 5 N LIG 1 -2.179 -0.817 -0.515 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.140 -1.274 -1.383 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.221 -1.946 -2.399 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.085 -0.811 -0.767 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.371 -0.983 -1.020 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.540 -1.078 -0.692 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.054 -1.601 -1.823 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.411 -1.837 -2.002 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -5.849 -2.387 -3.278 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.362 -1.537 -1.027 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.570 -1.710 -1.170 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.801 -0.983 0.244 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.886 -0.628 1.535 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.482 -0.782 0.378 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.025 1.429 0.642 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -1.918 2.252 -0.489 0.00 0.00 +0.130 A ATOM 21 F LIG 1 -1.431 1.760 -1.637 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -2.309 3.587 -0.467 0.00 0.00 +0.058 A ATOM 23 C LIG 1 -2.827 4.125 0.705 0.00 0.00 +0.044 A ATOM 24 CL LIG 1 -3.312 5.774 0.749 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -2.955 3.336 1.845 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.557 1.996 1.815 0.00 0.00 +0.010 A ENDBRANCH 4 19 BRANCH 1 30 ATOM 27 C LIG 1 6.079 0.234 -0.261 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.593 -0.935 -0.698 0.00 0.00 -0.158 NA ATOM 29 C LIG 1 4.254 -1.102 -0.607 0.00 0.00 +0.247 A ATOM 30 C LIG 1 3.406 -0.148 -0.075 0.00 0.00 +0.145 A ATOM 31 C LIG 1 4.020 1.016 0.329 0.00 0.00 +0.149 A ATOM 32 N LIG 1 5.350 1.228 0.260 0.00 0.00 -0.201 NA BRANCH 27 34 ATOM 33 C LIG 1 8.171 -0.578 -0.906 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.432 0.483 -0.316 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.754 -2.347 -0.923 0.00 0.00 -0.478 OA ATOM 36 C LIG 1 4.598 -3.099 -1.787 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.454 0.771 2.273 0.00 0.00 +0.032 C ATOM 38 C LIG 1 0.735 0.042 3.413 0.00 0.00 +0.014 C ATOM 39 C LIG 1 1.185 2.274 2.351 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 6