REMARK Name = BDB042905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.175 1.617 -0.815 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -3.530 1.681 0.433 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -4.036 2.457 1.418 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -5.106 3.199 1.089 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -5.712 3.217 -0.111 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -5.236 2.408 -1.085 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.341 0.981 0.688 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -1.167 1.624 0.062 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.024 1.049 0.845 0.00 0.00 +0.013 C ATOM 10 C LIG 1 1.120 0.341 -0.004 0.00 0.00 +0.094 C ATOM 11 N LIG 1 1.771 1.665 -0.130 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 1.167 2.064 1.160 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.563 0.243 2.002 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -1.998 0.762 2.094 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 3.243 1.578 -0.193 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 3.824 2.898 -0.800 0.00 0.00 -0.000 C ATOM 17 C LIG 1 3.699 4.122 0.111 0.00 0.00 +0.009 C ATOM 18 C LIG 1 3.207 3.216 -2.171 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 3.990 1.127 1.093 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 5.503 0.887 0.936 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 5.902 -0.106 -0.168 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 5.255 -1.412 -0.023 0.00 0.00 -0.305 NA ATOM 23 C LIG 1 5.097 -2.100 -1.301 0.00 0.00 +0.104 C BRANCH 22 24 ATOM 24 C LIG 1 5.814 -2.270 1.034 0.00 0.00 +0.086 C BRANCH 24 25 ATOM 25 C LIG 1 6.998 -3.198 0.711 0.00 0.00 +0.043 C BRANCH 25 26 ATOM 26 C LIG 1 8.285 -2.486 0.321 0.00 0.00 +0.160 C BRANCH 26 27 ATOM 27 O LIG 1 9.326 -3.460 0.206 0.00 0.00 -0.383 OA ATOM 28 C LIG 1 10.558 -2.865 -0.185 0.00 0.00 +0.193 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -3.766 0.811 -1.856 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 -4.888 -1.317 -1.333 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -3.751 -0.545 -1.611 0.00 0.00 +0.143 A ATOM 32 C LIG 1 -2.507 -1.182 -1.733 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -2.388 -2.555 -1.515 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -3.521 -3.300 -1.219 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -3.410 -4.621 -1.024 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.771 -2.702 -1.148 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -7.041 -0.724 -0.244 0.00 0.00 -0.295 N ATOM 38 C LIG 1 -6.258 -0.777 -1.410 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -6.670 -0.491 -2.532 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 -8.444 -0.283 -0.420 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -8.559 1.242 -0.450 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -9.418 -0.870 0.601 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 -6.578 -2.015 1.858 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -6.445 -0.702 1.101 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 16